2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid

C15H16N2O3 — CID 122556535

IUPAC2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCOC(C)c1cccc(-c2nc(C)cc(C(=O)O)n2)c1
InChIInChI=1S/C15H16N2O3/c1-9-7-13(15(18)19)17-14(16-9)12-6-4-5-11(8-12)10(2)20-3/h4-8,10H,1-3H3,(H,18,19)
InChIKeyKAVJALIZFSKVNS-UHFFFAOYSA-N
MW272.30 g/mol
LogP2.86
Rot. Bonds4

About 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid

2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid (PubChem CID 122556535) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
PubChem CID122556535
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid
SMILESCOC(C)c1cccc(-c2nc(C)cc(C(=O)O)n2)c1
InChIInChI=1S/C15H16N2O3/c1-9-7-13(15(18)19)17-14(16-9)12-6-4-5-11(8-12)10(2)20-3/h4-8,10H,1-3H3,(H,18,19)
InChIKeyKAVJALIZFSKVNS-UHFFFAOYSA-N
XLogP2.86
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[(1R)-1-methoxyethyl]phenyl]-6-methylpyrimidine-4-carboxylic acid
CID 125435471
6-[3-(1-methoxyethyl)phenyl]-2,4-dimethylpyridine-3-carboxylic acid
CID 122571574
6-methyl-2-pyridin-3-ylpyrimidine-4-carboxylic acid
CID 62746595
2-(3,4-dihydroxyphenyl)-6-methylpyrimidine-4-carboxylic acid
CID 136889419
2-(3,4-difluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62746248
6-[3-[(1S)-1-methoxyethyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 125436191
6-[3-[(1R)-1-methoxyethyl]phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 125436192
2-(4-bromophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 62745549
[4-[3-(1-methoxyethyl)phenyl]phenyl]-piperidin-1-ylmethanone
CID 119065535
3-[3-[(1R)-1-methoxyethyl]phenyl]-5-propan-2-yl-1H-1,2,4-triazole
CID 97434250
2-(3-bromo-4-fluorophenyl)-6-methylpyrimidine-4-carboxylic acid
CID 82802424
4-[3-[(1S)-1-methoxyethyl]phenyl]-2,5-dimethyl-1H-imidazole
CID 126448059

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid (CID 122556535) is 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid is COC(C)c1cccc(-c2nc(C)cc(C(=O)O)n2)c1.
What is the InChIKey of 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is KAVJALIZFSKVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-7-13(15(18)19)17-14(16-9)12-6-4-5-11(8-12)10(2)20-3/h4-8,10H,1-3H3,(H,18,19).
What are the key properties of 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid?
2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 272.30 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methoxyethyl)phenyl]-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 122556535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).