4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C13H10N4O3S — CID 62888231

IUPAC4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cccnc2C#N)c1C(=O)O
InChIInChI=1S/C13H10N4O3S/c1-7-10(12(18)19)11(17-13(20)16-7)21-6-8-3-2-4-15-9(8)5-14/h2-4H,6H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyRUHKQJMHQMZHBL-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.34
Rot. Bonds4

About 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 62888231) has the molecular formula C13H10N4O3S and a molecular weight of 302.31 g/mol. Its IUPAC name is 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID62888231
Molecular FormulaC13H10N4O3S
Molecular Weight302.31 g/mol
Exact Mass302.05
IUPAC Name4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cccnc2C#N)c1C(=O)O
InChIInChI=1S/C13H10N4O3S/c1-7-10(12(18)19)11(17-13(20)16-7)21-6-8-3-2-4-15-9(8)5-14/h2-4H,6H2,1H3,(H,18,19)(H,16,17,20)
InChIKeyRUHKQJMHQMZHBL-UHFFFAOYSA-N
XLogP1.34
TPSA119.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 62888231) is 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2cccnc2C#N)c1C(=O)O.
What is the InChIKey of 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is RUHKQJMHQMZHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O3S/c1-7-10(12(18)19)11(17-13(20)16-7)21-6-8-3-2-4-15-9(8)5-14/h2-4H,6H2,1H3,(H,18,19)(H,16,17,20).
What are the key properties of 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 302.31 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyano-3-pyridinyl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62888231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).