2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid

C12H6ClF2N3O3 — CID 116794791

IUPAC2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C12H6ClF2N3O3/c13-12-16-2-1-9(18-12)17-10(19)5-3-7(14)8(15)4-6(5)11(20)21/h1-4H,(H,20,21)(H,16,17,18,19)
InChIKeyHKGKDDVEVQVXIH-UHFFFAOYSA-N
MW313.65 g/mol
LogP2.36
Rot. Bonds3

About 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid

2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid (PubChem CID 116794791) has the molecular formula C12H6ClF2N3O3 and a molecular weight of 313.65 g/mol. Its IUPAC name is 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid
PubChem CID116794791
Molecular FormulaC12H6ClF2N3O3
Molecular Weight313.65 g/mol
Exact Mass313.01
IUPAC Name2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1C(=O)Nc1ccnc(Cl)n1
InChIInChI=1S/C12H6ClF2N3O3/c13-12-16-2-1-9(18-12)17-10(19)5-3-7(14)8(15)4-6(5)11(20)21/h1-4H,(H,20,21)(H,16,17,18,19)
InChIKeyHKGKDDVEVQVXIH-UHFFFAOYSA-N
XLogP2.36
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.65
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-chloropyrimidin-4-yl)-2,4-difluorobenzamide
CID 116798586
4-bromo-N-(2-chloropyrimidin-4-yl)-2-fluorobenzamide
CID 116795150
N-(2-chloropyrimidin-4-yl)-2-iodobenzamide
CID 116795168
N-(2-chloropyrimidin-4-yl)-2-ethylbenzamide
CID 116798386
N-(2-chloropyrimidin-4-yl)-4-methylbenzamide
CID 116798530
3-chloro-N-(2-chloropyrimidin-4-yl)benzamide
CID 116798431
2-chloro-N-(2-chloropyrimidin-4-yl)acetamide
CID 116794848
N-(2-chloropyrimidin-4-yl)-2-iodo-5-nitrobenzamide
CID 116794901
N-(2-chloropyrimidin-4-yl)-5-methylfuran-3-carboxamide
CID 114824082
2-amino-N-(2-chloropyrimidin-4-yl)-3,5-dimethoxybenzamide
CID 116794634
5-chloro-N-(4-chloro-2-pyridinyl)-2-fluorobenzamide
CID 113236117
N-(2-chloropyrimidin-4-yl)-2H-triazole-4-carboxamide
CID 116795222

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid (CID 116794791) is 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid is O=C(O)c1cc(F)c(F)cc1C(=O)Nc1ccnc(Cl)n1.
What is the InChIKey of 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid?
The InChIKey is HKGKDDVEVQVXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2N3O3/c13-12-16-2-1-9(18-12)17-10(19)5-3-7(14)8(15)4-6(5)11(20)21/h1-4H,(H,20,21)(H,16,17,18,19).
What are the key properties of 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid?
2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid has a molecular weight of 313.65 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloropyrimidin-4-yl)carbamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 116794791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).