2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile

C10H11N3OS — CID 7748343

IUPAC2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
SMILESCSc1nc2c(c(=O)n1CC#N)CCC2
InChIInChI=1S/C10H11N3OS/c1-15-10-12-8-4-2-3-7(8)9(14)13(10)6-5-11/h2-4,6H2,1H3
InChIKeyZGTFGBCTUJHKGS-UHFFFAOYSA-N
MW221.28 g/mol
LogP0.98
Rot. Bonds2

About 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile

2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile (PubChem CID 7748343) has the molecular formula C10H11N3OS and a molecular weight of 221.28 g/mol. Its IUPAC name is 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
PubChem CID7748343
Molecular FormulaC10H11N3OS
Molecular Weight221.28 g/mol
Exact Mass221.06
IUPAC Name2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
SMILESCSc1nc2c(c(=O)n1CC#N)CCC2
InChIInChI=1S/C10H11N3OS/c1-15-10-12-8-4-2-3-7(8)9(14)13(10)6-5-11/h2-4,6H2,1H3
InChIKeyZGTFGBCTUJHKGS-UHFFFAOYSA-N
XLogP0.98
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-Ethyl-4-methyl-2-(methylthio)-6-oxopyrimidin-1(6H)-yl)acetonitrile
CID 661565
N,N-Diethyl-2-({4-oxo-3H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-2-YL}sulfanyl)acetamide
CID 135617845
10-Thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),8-dien-2-one
CID 10878030
2,3,6,7,8,9-Hexahydro-[1,3]thiazolo[2,3-b]quinazolin-5-one
CID 10867512
3-methyl-2-methylsulfanyl-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 23155891
6-Butyl-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 67962403
2-[3,3-Diamino-2-(diethylamino)prop-2-enyl]sulfanyl-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
CID 172593124
2-(2-methyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile
CID 7747984
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetamide
CID 7748436
2-methylsulfanyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748438
3-[2-(azepan-1-yl)-2-oxoethyl]-2-methylsulfanyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748440
2-methylsulfanyl-3-(2-oxo-2-piperidin-1-ylethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-one
CID 7748441

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile?
The IUPAC name of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile (CID 7748343) is 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile?
The canonical SMILES for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile is CSc1nc2c(c(=O)n1CC#N)CCC2.
What is the InChIKey of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile?
The InChIKey is ZGTFGBCTUJHKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3OS/c1-15-10-12-8-4-2-3-7(8)9(14)13(10)6-5-11/h2-4,6H2,1H3.
What are the key properties of 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile?
2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile has a molecular weight of 221.28 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylsulfanyl-4-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-3-yl)acetonitrile is sourced from PubChem (CID 7748343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).