2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide

C12H11N3O3 — CID 114111164

IUPAC2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(O)ccc1O
InChIInChI=1S/C12H11N3O3/c16-9-1-2-11(17)10(5-9)12(18)14-6-8-3-4-13-7-15-8/h1-5,7,16-17H,6H2,(H,14,18)
InChIKeyASIUABBMSOKTTR-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.82
Rot. Bonds3

About 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide

2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide (PubChem CID 114111164) has the molecular formula C12H11N3O3 and a molecular weight of 245.24 g/mol. Its IUPAC name is 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide.

Molecular Properties

Compound Name2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
PubChem CID114111164
Molecular FormulaC12H11N3O3
Molecular Weight245.24 g/mol
Exact Mass245.08
IUPAC Name2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide
SMILESO=C(NCc1ccncn1)c1cc(O)ccc1O
InChIInChI=1S/C12H11N3O3/c16-9-1-2-11(17)10(5-9)12(18)14-6-8-3-4-13-7-15-8/h1-5,7,16-17H,6H2,(H,14,18)
InChIKeyASIUABBMSOKTTR-UHFFFAOYSA-N
XLogP0.82
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

2,5-dihydroxy-N-(1,3-thiazol-4-ylmethyl)benzamide
CID 107723065
4-fluoro-3-hydroxy-N-(pyrimidin-4-ylmethyl)benzamide
CID 77082981
2,5-dibromo-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111114
2-bromo-5-chloro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111113
2-amino-5-fluoro-N-(pyrimidin-4-ylmethyl)benzamide
CID 114110306
2,5-dihydroxy-N-[(6-methyl-2-pyridinyl)methyl]benzamide
CID 103892127
2,5-dihydroxy-N-[(3-methyl-2-pyridinyl)methyl]benzamide
CID 103892445
2,5-dihydroxy-N-(thiophen-3-ylmethyl)benzamide
CID 103892000
2,5-dihydroxy-N-(1,2,4-oxadiazol-3-ylmethyl)benzamide
CID 114183970
2-bromo-3-methyl-N-(pyrimidin-4-ylmethyl)benzamide
CID 114111115
2,5-dihydroxy-N-[(6-methyl-3-pyridinyl)methyl]benzamide
CID 103892047
2-chloro-6-methyl-N-(pyrimidin-4-ylmethyl)pyridine-4-carboxamide
CID 114110725

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide?
The IUPAC name of 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide (CID 114111164) is 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide.
What is the SMILES notation for 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide?
The canonical SMILES for 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide is O=C(NCc1ccncn1)c1cc(O)ccc1O.
What is the InChIKey of 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide?
The InChIKey is ASIUABBMSOKTTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3/c16-9-1-2-11(17)10(5-9)12(18)14-6-8-3-4-13-7-15-8/h1-5,7,16-17H,6H2,(H,14,18).
What are the key properties of 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide?
2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide has a molecular weight of 245.24 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-N-(pyrimidin-4-ylmethyl)benzamide is sourced from PubChem (CID 114111164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).