2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid

C13H10ClFN2O2 — CID 63038273

IUPAC2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C13H10ClFN2O2/c1-7-10(13(18)19)6-16-12(17-7)4-8-2-3-9(15)5-11(8)14/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeySRCRXPPKBISZSY-UHFFFAOYSA-N
MW280.69 g/mol
LogP2.87
Rot. Bonds3

About 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid

2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 63038273) has the molecular formula C13H10ClFN2O2 and a molecular weight of 280.69 g/mol. Its IUPAC name is 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID63038273
Molecular FormulaC13H10ClFN2O2
Molecular Weight280.69 g/mol
Exact Mass280.04
IUPAC Name2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O
InChIInChI=1S/C13H10ClFN2O2/c1-7-10(13(18)19)6-16-12(17-7)4-8-2-3-9(15)5-11(8)14/h2-3,5-6H,4H2,1H3,(H,18,19)
InChIKeySRCRXPPKBISZSY-UHFFFAOYSA-N
XLogP2.87
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.69
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-[(2-chloro-4-fluorophenyl)methyl]-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 63038444
2-[(2-chloro-4-fluorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 63036011
4-amino-2-[(2,4-dichlorophenyl)methyl]pyrimidine-5-carboxylic acid
CID 116640812
4-chloro-2-[(2-chloro-4-fluorophenyl)methyl]-5,6-dimethylpyrimidine
CID 63034218
5-bromo-2-[(2-chloro-4-fluorophenyl)methyl]-N-methylpyrimidin-4-amine
CID 66302862
4-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 70919695
4-methyl-2-[2-(methylamino)-2-oxoethyl]pyrimidine-5-carboxylic acid
CID 99975572
2-[(dimethylamino)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 79088609
2-[(2-chloro-4-fluorophenyl)methyl]-5-iodo-N,6-dimethylpyrimidin-4-amine
CID 66307299
3-[3-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 63035433
2-[(4-chlorophenoxy)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 53214743
2-[2-(dimethylamino)-2-oxoethyl]-4-methylpyrimidine-5-carboxylic acid
CID 99975576

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid (CID 63038273) is 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(Cc2ccc(F)cc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is SRCRXPPKBISZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClFN2O2/c1-7-10(13(18)19)6-16-12(17-7)4-8-2-3-9(15)5-11(8)14/h2-3,5-6H,4H2,1H3,(H,18,19).
What are the key properties of 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid?
2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 280.69 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-fluorophenyl)methyl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 63038273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).