2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one

C13H16N4O3 — CID 169101442

IUPAC2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CNCCO)nc(Nc2cccc(O)c2)[nH]1
InChIInChI=1S/C13H16N4O3/c18-5-4-14-8-10-7-12(20)17-13(16-10)15-9-2-1-3-11(19)6-9/h1-3,6-7,14,18-19H,4-5,8H2,(H2,15,16,17,20)
InChIKeyJJFVUSQMAJLJFN-UHFFFAOYSA-N
MW276.30 g/mol
LogP0.30
Rot. Bonds6

About 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one

2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one (PubChem CID 169101442) has the molecular formula C13H16N4O3 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one
PubChem CID169101442
Molecular FormulaC13H16N4O3
Molecular Weight276.30 g/mol
Exact Mass276.12
IUPAC Name2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one
SMILESO=c1cc(CNCCO)nc(Nc2cccc(O)c2)[nH]1
InChIInChI=1S/C13H16N4O3/c18-5-4-14-8-10-7-12(20)17-13(16-10)15-9-2-1-3-11(19)6-9/h1-3,6-7,14,18-19H,4-5,8H2,(H2,15,16,17,20)
InChIKeyJJFVUSQMAJLJFN-UHFFFAOYSA-N
XLogP0.30
TPSA110.27 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 50.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one (CID 169101442) is 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one is O=c1cc(CNCCO)nc(Nc2cccc(O)c2)[nH]1.
What is the InChIKey of 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one?
The InChIKey is JJFVUSQMAJLJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4O3/c18-5-4-14-8-10-7-12(20)17-13(16-10)15-9-2-1-3-11(19)6-9/h1-3,6-7,14,18-19H,4-5,8H2,(H2,15,16,17,20).
What are the key properties of 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one?
2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one has a molecular weight of 276.30 g/mol, XLogP of 0.30, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-4-[(2-hydroxyethylamino)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 169101442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).