2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid

C14H12ClFN2O2 — CID 63022823

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(Cc2c(F)cccc2Cl)ncc1C(=O)O
InChIInChI=1S/C14H12ClFN2O2/c1-2-12-9(14(19)20)7-17-13(18-12)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,19,20)
InChIKeyWXQGWICOVZEVQS-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.12
Rot. Bonds4

About 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid

2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid (PubChem CID 63022823) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
PubChem CID63022823
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid
SMILESCCc1nc(Cc2c(F)cccc2Cl)ncc1C(=O)O
InChIInChI=1S/C14H12ClFN2O2/c1-2-12-9(14(19)20)7-17-13(18-12)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,19,20)
InChIKeyWXQGWICOVZEVQS-UHFFFAOYSA-N
XLogP3.12
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66154290
2-[(3-chlorophenyl)sulfanylmethyl]-4-ethylpyrimidine-5-carboxylic acid
CID 66148532
1-[2-[(2,6-dichlorophenyl)methyl]-4-methylpyrimidin-5-yl]ethanone
CID 62770130
2-butyl-4-ethylpyrimidine-5-carboxylic acid
CID 79412123
2-[(3-chloro-2-fluorophenyl)methyl]-4-(difluoromethyl)pyrimidine-5-carboxylic acid
CID 82790349
2-ethyl-3-fluorobenzoic acid
CID 52911005
2-[(2-chloro-6-fluorophenyl)methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 63023526
methyl 4-amino-2-[(2,6-dichlorophenyl)methyl]pyrimidine-5-carboxylate
CID 116646730
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
2-[(2-fluorophenyl)sulfanylmethyl]-4-propylpyrimidine-5-carboxylic acid
CID 66052139
4-ethyl-2-[(2-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66098245
(2R)-2-[(2-chloro-6-fluorophenyl)methyl]butanoic acid
CID 42327538

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid (CID 63022823) is 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid is CCc1nc(Cc2c(F)cccc2Cl)ncc1C(=O)O.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
The InChIKey is WXQGWICOVZEVQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-2-12-9(14(19)20)7-17-13(18-12)6-8-10(15)4-3-5-11(8)16/h3-5,7H,2,6H2,1H3,(H,19,20).
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid?
2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid has a molecular weight of 294.71 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-4-ethylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 63022823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).