2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid

C13H12N2O4 — CID 106793753

IUPAC2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1cc(Cn2cccnc2=O)ccc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-19-11-7-9(3-4-10(11)12(16)17)8-15-6-2-5-14-13(15)18/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCNACUSOOWKKJQ-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.00
Rot. Bonds4

About 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid

2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 106793753) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID106793753
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1cc(Cn2cccnc2=O)ccc1C(=O)O
InChIInChI=1S/C13H12N2O4/c1-19-11-7-9(3-4-10(11)12(16)17)8-15-6-2-5-14-13(15)18/h2-7H,8H2,1H3,(H,16,17)
InChIKeyHCNACUSOOWKKJQ-UHFFFAOYSA-N
XLogP1.00
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[3-(aminomethyl)-4-methoxyphenyl]methyl]pyrimidin-2-one
CID 65338865
4-ethyl-2-methoxybenzoic acid
CID 18687349
4-[[2-(dimethylamino)-2,3-dihydroimidazo[4,5-b]pyridin-1-yl]methyl]-2-methoxybenzoic acid
CID 18959551
4-(1H-imidazol-2-ylmethyl)-2-methoxybenzoic acid
CID 70490835
1-[(5-chloro-2-methoxyphenyl)methyl]pyrimidin-2-one
CID 113226508
4-[[2-[(dimethylamino)methyl]imidazo[4,5-b]pyridin-1-yl]methyl]-2-methoxybenzoic acid
CID 54171950
(E)-3-[4-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 109375487
2-methoxy-4-[(1-oxo-1,4-thiazinan-4-yl)methyl]benzoic acid
CID 106793536
4-[6-(benzimidazol-1-ylmethyl)naphthalen-2-yl]-2-methoxybenzoic acid
CID 118894053
4-[(4-cyclopropylpiperazin-1-yl)methyl]-2-methoxybenzoic acid
CID 106793597
3-[4-methoxy-2-[(2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 77065316
2-methoxy-4-(pyridin-4-ylsulfanylmethyl)benzoic acid
CID 106794298

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid (CID 106793753) is 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid is COc1cc(Cn2cccnc2=O)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is HCNACUSOOWKKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-19-11-7-9(3-4-10(11)12(16)17)8-15-6-2-5-14-13(15)18/h2-7H,8H2,1H3,(H,16,17).
What are the key properties of 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid?
2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 260.25 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 106793753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).