2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid

C14H13N5O3 — CID 14347518

IUPAC2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid
SMILESCc1nc(NCc2cccnc2)c(C#N)c(=O)n1CC(=O)O
InChIInChI=1S/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)
InChIKeySPLCXRNAUSGFLF-UHFFFAOYSA-N
MW299.29 g/mol
LogP0.52
Rot. Bonds5

About 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid

2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid (PubChem CID 14347518) has the molecular formula C14H13N5O3 and a molecular weight of 299.29 g/mol. Its IUPAC name is 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid
PubChem CID14347518
Molecular FormulaC14H13N5O3
Molecular Weight299.29 g/mol
Exact Mass299.10
IUPAC Name2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid
SMILESCc1nc(NCc2cccnc2)c(C#N)c(=O)n1CC(=O)O
InChIInChI=1S/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21)
InChIKeySPLCXRNAUSGFLF-UHFFFAOYSA-N
XLogP0.52
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid?
The IUPAC name of 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid (CID 14347518) is 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid?
The canonical SMILES for 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid is Cc1nc(NCc2cccnc2)c(C#N)c(=O)n1CC(=O)O.
What is the InChIKey of 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid?
The InChIKey is SPLCXRNAUSGFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O3/c1-9-18-13(17-7-10-3-2-4-16-6-10)11(5-15)14(22)19(9)8-12(20)21/h2-4,6,17H,7-8H2,1H3,(H,20,21).
What are the key properties of 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid?
2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid has a molecular weight of 299.29 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyano-2-methyl-6-oxo-4-(pyridin-3-ylmethylamino)pyrimidin-1-yl]acetic acid is sourced from PubChem (CID 14347518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).