3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

C12H10N2O4 — CID 114585605

IUPAC3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESCc1nc(Oc2cccc(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c1-7-13-10(15)6-11(14-7)18-9-4-2-3-8(5-9)12(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyQXHBGTFGLFTYDT-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.57
Rot. Bonds3

About 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid

3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (PubChem CID 114585605) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.

Molecular Properties

Compound Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
PubChem CID114585605
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
SMILESCc1nc(Oc2cccc(C(=O)O)c2)cc(=O)[nH]1
InChIInChI=1S/C12H10N2O4/c1-7-13-10(15)6-11(14-7)18-9-4-2-3-8(5-9)12(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15)
InChIKeyQXHBGTFGLFTYDT-UHFFFAOYSA-N
XLogP1.57
TPSA92.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid
CID 114585684
3-[(4-cyano-6-methyl-2-pyridinyl)oxy]benzoic acid
CID 114770378
3-(6-methylpyridazin-3-yl)oxybenzoic acid
CID 61395653
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 62861962
3-(2-chloropyrimidin-4-yl)oxybenzoic acid
CID 28875473
2-methyl-4-naphthalen-1-yloxy-1H-pyrimidin-6-one
CID 103241191
3-(1H-benzimidazol-2-yloxy)benzoic acid
CID 71564536
3-naphthalen-2-yloxybenzoic acid
CID 10587676
3-(1,3-dimethyl-4-nitropyrazol-5-yl)oxybenzoic acid
CID 61395592
3-[[4-(aminomethyl)-6-(trifluoromethyl)-2-pyridinyl]oxy]benzoic acid
CID 122516902
3-[(4-nitro-2-pyridinyl)oxy]benzoic acid
CID 55207487
2-cyclopropyl-4-(3-methylphenoxy)-1H-pyrimidin-6-one
CID 103241116

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The IUPAC name of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid (CID 114585605) is 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid.
What is the SMILES notation for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The canonical SMILES for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is Cc1nc(Oc2cccc(C(=O)O)c2)cc(=O)[nH]1.
What is the InChIKey of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
The InChIKey is QXHBGTFGLFTYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c1-7-13-10(15)6-11(14-7)18-9-4-2-3-8(5-9)12(16)17/h2-6H,1H3,(H,16,17)(H,13,14,15).
What are the key properties of 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid?
3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid has a molecular weight of 246.22 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)oxy]benzoic acid is sourced from PubChem (CID 114585605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).