2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one

C20H24N4O2 — CID 70113254

IUPAC2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCCCn1c(=O)ccc2cnc(Nc3cc(C)c(O)c(C)c3)nc21
InChIInChI=1S/C20H24N4O2/c1-4-5-6-9-24-17(25)8-7-15-12-21-20(23-19(15)24)22-16-10-13(2)18(26)14(3)11-16/h7-8,10-12,26H,4-6,9H2,1-3H3,(H,21,22,23)
InChIKeyBTYYEHFZIUKJOS-UHFFFAOYSA-N
MW352.44 g/mol
LogP4.05
Rot. Bonds6

About 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one

2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one (PubChem CID 70113254) has the molecular formula C20H24N4O2 and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one
PubChem CID70113254
Molecular FormulaC20H24N4O2
Molecular Weight352.44 g/mol
Exact Mass352.19
IUPAC Name2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one
SMILESCCCCCn1c(=O)ccc2cnc(Nc3cc(C)c(O)c(C)c3)nc21
InChIInChI=1S/C20H24N4O2/c1-4-5-6-9-24-17(25)8-7-15-12-21-20(23-19(15)24)22-16-10-13(2)18(26)14(3)11-16/h7-8,10-12,26H,4-6,9H2,1-3H3,(H,21,22,23)
InChIKeyBTYYEHFZIUKJOS-UHFFFAOYSA-N
XLogP4.05
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one (CID 70113254) is 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one is CCCCCn1c(=O)ccc2cnc(Nc3cc(C)c(O)c(C)c3)nc21.
What is the InChIKey of 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one?
The InChIKey is BTYYEHFZIUKJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2/c1-4-5-6-9-24-17(25)8-7-15-12-21-20(23-19(15)24)22-16-10-13(2)18(26)14(3)11-16/h7-8,10-12,26H,4-6,9H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one?
2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one has a molecular weight of 352.44 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3,5-dimethylanilino)-8-pentylpyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 70113254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).