4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid

C12H11N3O2 — CID 62551774

IUPAC4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(Cc2ccncc2)ncc1C(=O)O
InChIInChI=1S/C12H11N3O2/c1-8-10(12(16)17)7-14-11(15-8)6-9-2-4-13-5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeySAVCZVCZIUULPN-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.47
Rot. Bonds3

About 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid

4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid (PubChem CID 62551774) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
PubChem CID62551774
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid
SMILESCc1nc(Cc2ccncc2)ncc1C(=O)O
InChIInChI=1S/C12H11N3O2/c1-8-10(12(16)17)7-14-11(15-8)6-9-2-4-13-5-3-9/h2-5,7H,6H2,1H3,(H,16,17)
InChIKeySAVCZVCZIUULPN-UHFFFAOYSA-N
XLogP1.47
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid (CID 62551774) is 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid is Cc1nc(Cc2ccncc2)ncc1C(=O)O.
What is the InChIKey of 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid?
The InChIKey is SAVCZVCZIUULPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-8-10(12(16)17)7-14-11(15-8)6-9-2-4-13-5-3-9/h2-5,7H,6H2,1H3,(H,16,17).
What are the key properties of 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid?
4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid has a molecular weight of 229.24 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(pyridin-4-ylmethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 62551774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).