4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile

C₆H₆N₄SCAS 770-30-9166.20 g/mol

Open in Covalent MOL file

Nitrile Primary amine Sulfide

Properties

Molecular formula: C₆H₆N₄S
Molar mass: 166.20 g/mol
Exact mass: 166.0313 Da
logP: 0.65Crippen estimate
Polar surface area: 75.6 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin11.6% of notifiers
H315 Causes skin irritation11.6% of notifiers
H319 Causes serious eye irritation11.6% of notifiers
H332 Harmful if inhaled11.6% of notifiers
H335 May cause respiratory irritation11.6% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

770-30-9

SMILES

CSC1=NC=C(C(=N1)N)C#N

InChIKey

VYDHBDPZNLVELI-UHFFFAOYSA-N

InChI

InChI=1S/C6H6N4S/c1-11-6-9-3-4(2-7)5(8)10-6/h3H,1H3,(H2,8,9,10)

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Names and synonyms

1 names

4-Amino-2-(methylthio)pyrimidine-5-carbonitrile

Work with 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Amino-2-chloropyrimidine-5-carbonitrile94741-69-256 % similar (4-Amino-2-(methylthio)pyrimidin-5-yl)methanol588-36-350 % similar 4-Amino-2-(methylsulfanyl)pyrimidine-5-carbaldehyde770-31-050 % similar 2-Amino-3-cyanopyridine24517-64-442 % similar 4-Amino-2-methylmercaptoquinazoline63963-40-641 % similar 2-(Methylthio)pyrimidin-4-amine2183-66-639 % similar 2-Amino-5-bromopyridine-3-carbonitrile709652-82-439 % similar 3-Aminopyrazine-2-carbonitrile25911-65-338 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

6-Methylmercaptopurine50-66-8 6-(Methylthio)-1H-pyrazolo[3,4]pyrimidine55084-74-7

Elsewhere

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