8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile

C9H5ClN4OS — CID 138518561

IUPAC8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESCSc1ncc2[nH]c(=O)c(C#N)c(Cl)c2n1
InChIInChI=1S/C9H5ClN4OS/c1-16-9-12-3-5-7(14-9)6(10)4(2-11)8(15)13-5/h3H,1H3,(H,13,15)
InChIKeyNCXCEVFDMBYWCY-UHFFFAOYSA-N
MW252.69 g/mol
LogP1.57
Rot. Bonds1

About 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile

8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 138518561) has the molecular formula C9H5ClN4OS and a molecular weight of 252.69 g/mol. Its IUPAC name is 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

Compound Name8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile
PubChem CID138518561
Molecular FormulaC9H5ClN4OS
Molecular Weight252.69 g/mol
Exact Mass251.99
IUPAC Name8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile
SMILESCSc1ncc2[nH]c(=O)c(C#N)c(Cl)c2n1
InChIInChI=1S/C9H5ClN4OS/c1-16-9-12-3-5-7(14-9)6(10)4(2-11)8(15)13-5/h3H,1H3,(H,13,15)
InChIKeyNCXCEVFDMBYWCY-UHFFFAOYSA-N
XLogP1.57
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.69
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-chloro-2-methylsulfanyl-5H-pyrrolo[3,2-d]pyrimidine
CID 139269700
2-methylsulfanyl-4-methylsulfonylpyrimidine-5-carbonitrile
CID 133059496
4-(3-chloroisoquinolin-7-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589080
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
2-(4-methylphenyl)-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 834813
4-(2-bromo-3-chloro-6-hydroxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588360
4-chloro-6-deuterio-2-methylsulfanylpyrimidine-5-carbonitrile
CID 131637159
4-(3-chloro-5-iodophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588480
(2S)-3-(5-chloro-2-methylsulfanylpyrimidin-4-yl)-2-(6,8-dimethyl-4-oxo-3H-quinazolin-2-yl)-3-oxopropanenitrile
CID 135777902
CID 89062304
CID 89062304
2-methylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 142697569

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile?
The IUPAC name of 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile (CID 138518561) is 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile.
What is the SMILES notation for 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile?
The canonical SMILES for 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile is CSc1ncc2[nH]c(=O)c(C#N)c(Cl)c2n1.
What is the InChIKey of 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile?
The InChIKey is NCXCEVFDMBYWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN4OS/c1-16-9-12-3-5-7(14-9)6(10)4(2-11)8(15)13-5/h3H,1H3,(H,13,15).
What are the key properties of 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile?
8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 252.69 g/mol, XLogP of 1.57, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-methylsulfanyl-6-oxo-5H-pyrido[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 138518561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).