2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

C13H14N4O2 — CID 136965768

IUPAC2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(O)cc2)nc2c1CCNC2
InChIInChI=1S/C13H14N4O2/c18-9-3-1-8(2-4-9)15-13-16-11-7-14-6-5-10(11)12(19)17-13/h1-4,14,18H,5-7H2,(H2,15,16,17,19)
InChIKeyXXNYSBLYWYXLME-UHFFFAOYSA-N
MW258.28 g/mol
LogP0.86
Rot. Bonds2

About 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one

2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 136965768) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID136965768
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(Nc2ccc(O)cc2)nc2c1CCNC2
InChIInChI=1S/C13H14N4O2/c18-9-3-1-8(2-4-9)15-13-16-11-7-14-6-5-10(11)12(19)17-13/h1-4,14,18H,5-7H2,(H2,15,16,17,19)
InChIKeyXXNYSBLYWYXLME-UHFFFAOYSA-N
XLogP0.86
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one (CID 136965768) is 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(Nc2ccc(O)cc2)nc2c1CCNC2.
What is the InChIKey of 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XXNYSBLYWYXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2/c18-9-3-1-8(2-4-9)15-13-16-11-7-14-6-5-10(11)12(19)17-13/h1-4,14,18H,5-7H2,(H2,15,16,17,19).
What are the key properties of 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one?
2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 258.28 g/mol, XLogP of 0.86, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyanilino)-5,6,7,8-tetrahydro-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 136965768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).