2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

C12H12N4O2S — CID 28905818

IUPAC2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NCc2cccnc2)n1
InChIInChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-3-2-4-13-5-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPJRZUVSVQPMUOR-UHFFFAOYSA-N
MW276.32 g/mol
LogP1.90
Rot. Bonds5

About 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid

2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (PubChem CID 28905818) has the molecular formula C12H12N4O2S and a molecular weight of 276.32 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
PubChem CID28905818
Molecular FormulaC12H12N4O2S
Molecular Weight276.32 g/mol
Exact Mass276.07
IUPAC Name2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid
SMILESCSc1ncc(C(=O)O)c(NCc2cccnc2)n1
InChIInChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-3-2-4-13-5-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16)
InChIKeyPJRZUVSVQPMUOR-UHFFFAOYSA-N
XLogP1.90
TPSA88.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid (CID 28905818) is 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is CSc1ncc(C(=O)O)c(NCc2cccnc2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
The InChIKey is PJRZUVSVQPMUOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O2S/c1-19-12-15-7-9(11(17)18)10(16-12)14-6-8-3-2-4-13-5-8/h2-5,7H,6H2,1H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid?
2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid has a molecular weight of 276.32 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(pyridin-3-ylmethylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 28905818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).