6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid

C14H11ClFN3O3 — CID 25003192

IUPAC6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1c(C(=O)O)ncnc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O3/c1-7-11(18-6-19-12(7)14(21)22)13(20)17-5-8-2-3-10(16)9(15)4-8/h2-4,6H,5H2,1H3,(H,17,20)(H,21,22)
InChIKeyFZWYYDPKYMYRKI-UHFFFAOYSA-N
MW323.71 g/mol
LogP2.21
Rot. Bonds4

About 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid

6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 25003192) has the molecular formula C14H11ClFN3O3 and a molecular weight of 323.71 g/mol. Its IUPAC name is 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
PubChem CID25003192
Molecular FormulaC14H11ClFN3O3
Molecular Weight323.71 g/mol
Exact Mass323.05
IUPAC Name6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1c(C(=O)O)ncnc1C(=O)NCc1ccc(F)c(Cl)c1
InChIInChI=1S/C14H11ClFN3O3/c1-7-11(18-6-19-12(7)14(21)22)13(20)17-5-8-2-3-10(16)9(15)4-8/h2-4,6H,5H2,1H3,(H,17,20)(H,21,22)
InChIKeyFZWYYDPKYMYRKI-UHFFFAOYSA-N
XLogP2.21
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.71
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-2-methylpyrazolo[4,3-d]pyrimidin-3-yl]carbamic acid
CID 143347030
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3,4-difluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824244
N-[(3-chloro-4-fluorophenyl)methyl]-4-ethylbenzamide
CID 71822306
N-[(3-chloro-4-fluorophenyl)methyl]benzamide
CID 62721837
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369569
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 20824245
4-[[[7-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-1-methylpyrazolo[4,5-d]pyrimidin-3-yl]amino]methyl]benzoic acid
CID 59461864
3-[(3-chloro-4-fluorophenyl)methylcarbamoyl]benzoic acid
CID 62532100
5,6-dichloro-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-3-carboxamide
CID 62537774
3-bromo-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2-carboxamide
CID 107518917
4-N-[(3-chloro-4-fluorophenyl)methyl]-6-N-[(3-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide;hydrochloride
CID 162338345
4-[(1S)-1-[[6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]ethyl]benzoic acid
CID 25006863

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid (CID 25003192) is 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid is Cc1c(C(=O)O)ncnc1C(=O)NCc1ccc(F)c(Cl)c1.
What is the InChIKey of 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid?
The InChIKey is FZWYYDPKYMYRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3O3/c1-7-11(18-6-19-12(7)14(21)22)13(20)17-5-8-2-3-10(16)9(15)4-8/h2-4,6H,5H2,1H3,(H,17,20)(H,21,22).
What are the key properties of 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid?
6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid has a molecular weight of 323.71 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-4-fluorophenyl)methylcarbamoyl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 25003192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).