6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid

C12H9ClN2O3 — CID 82168815

IUPAC6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(COc2ccccc2)n1
InChIInChI=1S/C12H9ClN2O3/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyFASANKUSHXFTQB-UHFFFAOYSA-N
MW264.67 g/mol
LogP2.41
Rot. Bonds4

About 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid

6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid (PubChem CID 82168815) has the molecular formula C12H9ClN2O3 and a molecular weight of 264.67 g/mol. Its IUPAC name is 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
PubChem CID82168815
Molecular FormulaC12H9ClN2O3
Molecular Weight264.67 g/mol
Exact Mass264.03
IUPAC Name6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(COc2ccccc2)n1
InChIInChI=1S/C12H9ClN2O3/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17)
InChIKeyFASANKUSHXFTQB-UHFFFAOYSA-N
XLogP2.41
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-chloro-2-[(3-methylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82168817
6-(diethylamino)-2-(phenoxymethyl)pyrimidine-4-carboxylic acid
CID 82170225
6-chloro-2-(sulfanylmethyl)pyrimidine-4-carboxylic acid
CID 57070410
6-chloro-2-[2-(2-methylphenoxy)ethyl]pyrimidine-4-carboxylic acid
CID 82168842
6-chloro-2-[(4-chlorophenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168804
2-[(3-methoxyphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169766
6-(phenoxymethyl)pyridine-2-carboxylic acid
CID 54566453
2-[(3-ethylphenoxy)methyl]-6-(methylamino)pyrimidine-4-carboxylic acid
CID 82169750
6-(dimethylamino)-2-[(4-fluorophenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82170190
6-(methylamino)-2-[(3-propan-2-ylphenoxy)methyl]pyrimidine-4-carboxylic acid
CID 82169751
1-[4-[(4-chloro-6-methylpyrimidin-2-yl)methoxy]phenyl]propan-1-one
CID 99976883
4,6-dichloro-2-[(4-ethylphenoxy)methyl]pyrimidine
CID 82169633

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid (CID 82168815) is 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(COc2ccccc2)n1.
What is the InChIKey of 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid?
The InChIKey is FASANKUSHXFTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O3/c13-10-6-9(12(16)17)14-11(15-10)7-18-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,17).
What are the key properties of 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid?
6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid has a molecular weight of 264.67 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(phenoxymethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 82168815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).