2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid

C20H17N3O3 — CID 131743681

IUPAC2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid
SMILESCc1ncc(CNC(=O)c2c(C(=O)O)cccc2-c2ccccc2)cn1
InChIInChI=1S/C20H17N3O3/c1-13-21-10-14(11-22-13)12-23-19(24)18-16(15-6-3-2-4-7-15)8-5-9-17(18)20(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyOCTQHQKYRCMQRL-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.08
Rot. Bonds5

About 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid

2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid (PubChem CID 131743681) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid.

Molecular Properties

Compound Name2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid
PubChem CID131743681
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid
SMILESCc1ncc(CNC(=O)c2c(C(=O)O)cccc2-c2ccccc2)cn1
InChIInChI=1S/C20H17N3O3/c1-13-21-10-14(11-22-13)12-23-19(24)18-16(15-6-3-2-4-7-15)8-5-9-17(18)20(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26)
InChIKeyOCTQHQKYRCMQRL-UHFFFAOYSA-N
XLogP3.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,5-dimethoxyphenyl)-2-[(4-prop-2-enoxyphenyl)methylcarbamoyl]benzoic acid
CID 70492231
3-phenylphthalic acid;dihydrobromide
CID 67683459
N-benzyl-2-(2-hydroxypropyl)-6-phenylbenzamide
CID 23344318
2-carbamoyl-3-phenylbenzoic acid;ethanamine
CID 175433924
3-phenyl-2-sulfanylcarbonylbenzoic acid
CID 88677221
1-N,2-N,3-N-tribenzylbenzene-1,2,3-tricarboxamide
CID 70015173
N-benzyl-2,4-dimethylpyrimidine-5-carboxamide
CID 53007173
2H-benzotriazole;3-phenylphthalic acid
CID 175494316
N-[(3-methylphenyl)methyl]-2-phenyl-1,3-oxazole-5-carboxamide
CID 110681408
N-[[4-(acetamidomethyl)-2-pyridinyl]methyl]-2-phenylbenzamide
CID 157020169
anthracene;3-phenylphthalic acid
CID 161382372
hexan-1-ol;3-phenylphthalic acid
CID 175451457

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid?
The IUPAC name of 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid (CID 131743681) is 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid.
What is the SMILES notation for 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid?
The canonical SMILES for 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid is Cc1ncc(CNC(=O)c2c(C(=O)O)cccc2-c2ccccc2)cn1.
What is the InChIKey of 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid?
The InChIKey is OCTQHQKYRCMQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-13-21-10-14(11-22-13)12-23-19(24)18-16(15-6-3-2-4-7-15)8-5-9-17(18)20(25)26/h2-11H,12H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid?
2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid has a molecular weight of 347.37 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpyrimidin-5-yl)methylcarbamoyl]-3-phenylbenzoic acid is sourced from PubChem (CID 131743681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).