3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide

C13H13N3O4 — CID 107728577

IUPAC3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
SMILESCOc1cc(C)nc(NC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H13N3O4/c1-7-5-11(20-2)15-13(14-7)16-12(19)8-3-4-9(17)10(18)6-8/h3-6,17-18H,1-2H3,(H,14,15,16,19)
InChIKeyQARCEWQPEXIPHX-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.46
Rot. Bonds3

About 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide

3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide (PubChem CID 107728577) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide.

Molecular Properties

Compound Name3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
PubChem CID107728577
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC Name3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
SMILESCOc1cc(C)nc(NC(=O)c2ccc(O)c(O)c2)n1
InChIInChI=1S/C13H13N3O4/c1-7-5-11(20-2)15-13(14-7)16-12(19)8-3-4-9(17)10(18)6-8/h3-6,17-18H,1-2H3,(H,14,15,16,19)
InChIKeyQARCEWQPEXIPHX-UHFFFAOYSA-N
XLogP1.46
TPSA104.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)-4-methylbenzamide
CID 107600220
2-hydroxy-5-methoxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 107600817
N-(4-methoxy-6-methylpyrimidin-2-yl)-4-(methylamino)benzamide
CID 107603439
5-chloro-2-hydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 107600816
3-bromo-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide
CID 103916876
2-amino-N-(4-methoxy-6-methylpyrimidin-2-yl)pyridine-4-carboxamide
CID 107603408
N-(4,6-dimethylpyrimidin-2-yl)-4-hydroxy-3-methylbenzamide
CID 107676575
2-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)-6-(methylamino)pyridine-4-carboxamide
CID 107603438
N-(4,6-dimethoxypyrimidin-2-yl)benzamide
CID 4270193
6-chloro-N-(4-methoxy-6-methylpyrimidin-2-yl)pyridazine-3-carboxamide
CID 107605634
6-hydrazinyl-N-(4-methoxy-6-methylpyrimidin-2-yl)pyridine-2-carboxamide
CID 107603520
3-bromo-N-(4,6-dimethylpyrimidin-2-yl)-4-methoxybenzamide
CID 802329

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide?
The IUPAC name of 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide (CID 107728577) is 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide.
What is the SMILES notation for 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide?
The canonical SMILES for 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide is COc1cc(C)nc(NC(=O)c2ccc(O)c(O)c2)n1.
What is the InChIKey of 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide?
The InChIKey is QARCEWQPEXIPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-7-5-11(20-2)15-13(14-7)16-12(19)8-3-4-9(17)10(18)6-8/h3-6,17-18H,1-2H3,(H,14,15,16,19).
What are the key properties of 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide?
3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide has a molecular weight of 275.26 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-N-(4-methoxy-6-methylpyrimidin-2-yl)benzamide is sourced from PubChem (CID 107728577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).