2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid

C13H12N2O5 — CID 114585672

IUPAC2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
SMILESCOc1c(Oc2cc(C)ccc2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H12N2O5/c1-7-3-4-8(13(17)18)9(5-7)20-12-10(19-2)11(16)14-6-15-12/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyOXNVJHQVCWJXNC-UHFFFAOYSA-N
MW276.25 g/mol
LogP1.58
Rot. Bonds4

About 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid

2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid (PubChem CID 114585672) has the molecular formula C13H12N2O5 and a molecular weight of 276.25 g/mol. Its IUPAC name is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid.

Molecular Properties

Compound Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
PubChem CID114585672
Molecular FormulaC13H12N2O5
Molecular Weight276.25 g/mol
Exact Mass276.07
IUPAC Name2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid
SMILESCOc1c(Oc2cc(C)ccc2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H12N2O5/c1-7-3-4-8(13(17)18)9(5-7)20-12-10(19-2)11(16)14-6-15-12/h3-6H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyOXNVJHQVCWJXNC-UHFFFAOYSA-N
XLogP1.58
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.25
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-(7H-purin-6-yloxy)benzoic acid
CID 61395763
5-methoxy-4-phenoxy-1H-pyrimidin-6-one
CID 103241155
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-furo[3,2-c]pyridin-4-yloxy-4-methylbenzoic acid
CID 106535487
2-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-4-fluorobenzoic acid
CID 107016574
4-methyl-2-pyrimidin-2-yloxybenzoic acid
CID 61395843
4-(2-iodophenoxy)-5-methoxy-1H-pyrimidin-6-one
CID 114574355
5-iodo-4-(2-methoxy-4-methylphenoxy)-1H-pyrimidin-6-one
CID 114676066
2-(5-fluoro-6-methylpyrimidin-4-yl)oxy-4-methylbenzoic acid
CID 114045786
4-(2-amino-5-methoxyphenoxy)-5-methoxy-1H-pyrimidin-6-one
CID 102702936
4-(3,4-difluorophenoxy)-5-methoxy-1H-pyrimidin-6-one
CID 103241335
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid?
The IUPAC name of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid (CID 114585672) is 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid.
What is the SMILES notation for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid?
The canonical SMILES for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid is COc1c(Oc2cc(C)ccc2C(=O)O)nc[nH]c1=O.
What is the InChIKey of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid?
The InChIKey is OXNVJHQVCWJXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5/c1-7-3-4-8(13(17)18)9(5-7)20-12-10(19-2)11(16)14-6-15-12/h3-6H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid?
2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid has a molecular weight of 276.25 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxy-6-oxo-1H-pyrimidin-4-yl)oxy]-4-methylbenzoic acid is sourced from PubChem (CID 114585672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).