6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid

C14H12FN3O3 — CID 11694935

IUPAC6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C14H12FN3O3/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyVZKDYGUAEIZLJN-UHFFFAOYSA-N
MW289.27 g/mol
LogP1.55
Rot. Bonds4

About 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid

6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid (PubChem CID 11694935) has the molecular formula C14H12FN3O3 and a molecular weight of 289.27 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
PubChem CID11694935
Molecular FormulaC14H12FN3O3
Molecular Weight289.27 g/mol
Exact Mass289.09
IUPAC Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F
InChIInChI=1S/C14H12FN3O3/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21)
InChIKeyVZKDYGUAEIZLJN-UHFFFAOYSA-N
XLogP1.55
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid (CID 11694935) is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid is Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.
What is the InChIKey of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
The InChIKey is VZKDYGUAEIZLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid?
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid has a molecular weight of 289.27 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 11694935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).