2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid

C20H18N4O3 — CID 72697148

IUPAC2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(CC(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C20H18N4O3/c1-12-17(18(21)27)20(24-19(22-12)14-5-3-2-4-6-14)23-15-9-7-13(8-10-15)11-16(25)26/h2-10H,11H2,1H3,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyILFJKIHYBJCGDE-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.92
Rot. Bonds6

About 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid

2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid (PubChem CID 72697148) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid
PubChem CID72697148
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid
SMILESCc1nc(-c2ccccc2)nc(Nc2ccc(CC(=O)O)cc2)c1C(N)=O
InChIInChI=1S/C20H18N4O3/c1-12-17(18(21)27)20(24-19(22-12)14-5-3-2-4-6-14)23-15-9-7-13(8-10-15)11-16(25)26/h2-10H,11H2,1H3,(H2,21,27)(H,25,26)(H,22,23,24)
InChIKeyILFJKIHYBJCGDE-UHFFFAOYSA-N
XLogP2.92
TPSA118.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid?
The IUPAC name of 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid (CID 72697148) is 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid is Cc1nc(-c2ccccc2)nc(Nc2ccc(CC(=O)O)cc2)c1C(N)=O.
What is the InChIKey of 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid?
The InChIKey is ILFJKIHYBJCGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-12-17(18(21)27)20(24-19(22-12)14-5-3-2-4-6-14)23-15-9-7-13(8-10-15)11-16(25)26/h2-10H,11H2,1H3,(H2,21,27)(H,25,26)(H,22,23,24).
What are the key properties of 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid?
2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid has a molecular weight of 362.39 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-carbamoyl-6-methyl-2-phenylpyrimidin-4-yl)amino]phenyl]acetic acid is sourced from PubChem (CID 72697148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).