2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile

C7H8N4S — CID 84768192

IUPAC2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile
SMILESCSc1ncc(CC#N)c(N)n1
InChIInChI=1S/C7H8N4S/c1-12-7-10-4-5(2-3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
InChIKeyWDVSLJCQVBJERQ-UHFFFAOYSA-N
MW180.24 g/mol
LogP0.85
Rot. Bonds2

About 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile

2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile (PubChem CID 84768192) has the molecular formula C7H8N4S and a molecular weight of 180.24 g/mol. Its IUPAC name is 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile.

Molecular Properties

Compound Name2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile
PubChem CID84768192
Molecular FormulaC7H8N4S
Molecular Weight180.24 g/mol
Exact Mass180.05
IUPAC Name2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile
SMILESCSc1ncc(CC#N)c(N)n1
InChIInChI=1S/C7H8N4S/c1-12-7-10-4-5(2-3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
InChIKeyWDVSLJCQVBJERQ-UHFFFAOYSA-N
XLogP0.85
TPSA75.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.24
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-amino-4-(difluoromethyl)-5-methyl-3-pyridinyl]acetonitrile
CID 119001800
2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119024029
2-(4-chloro-2-methylsulfanylpyrimidin-5-yl)ethanamine
CID 83852150
5-[(5-chloro-4-methyl-2-propan-2-ylphenyl)methyl]-2-methylsulfanylpyrimidin-4-amine
CID 58207843
2-[6-amino-5-(difluoromethyl)-4-methyl-3-pyridinyl]acetonitrile
CID 118990572
(4-methoxy-2-methylsulfanylpyrimidin-5-yl)methanamine
CID 83851940
4,5-diethyl-2-methylsulfanylpyrimidine;formamide
CID 175057722
[5-(chloromethyl)-2-methylsulfanylpyrimidin-4-yl]methanamine;hydrochloride
CID 68701908
2-[6-amino-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119006914
2-[6-amino-5-bromo-4-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 119024402
prop-2-enyl 4-amino-2-methylsulfanylpyrimidine-5-carboxylate
CID 142786186
2-[6-amino-4-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118999485

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The IUPAC name of 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile (CID 84768192) is 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile.
What is the SMILES notation for 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The canonical SMILES for 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile is CSc1ncc(CC#N)c(N)n1.
What is the InChIKey of 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile?
The InChIKey is WDVSLJCQVBJERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4S/c1-12-7-10-4-5(2-3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11).
What are the key properties of 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile?
2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile has a molecular weight of 180.24 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-methylsulfanylpyrimidin-5-yl)acetonitrile is sourced from PubChem (CID 84768192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).