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

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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).