2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one

C17H17N3O — CID 135899247

IUPAC2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCc2ccccc2)nc2ncccc12
InChIInChI=1S/C17H17N3O/c21-17-14-10-6-12-18-16(14)19-15(20-17)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,18,19,20,21)
InChIKeyKGCFTSWBCFAQQI-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.88
Rot. Bonds5

About 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one

2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135899247) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135899247
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(CCCCc2ccccc2)nc2ncccc12
InChIInChI=1S/C17H17N3O/c21-17-14-10-6-12-18-16(14)19-15(20-17)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,18,19,20,21)
InChIKeyKGCFTSWBCFAQQI-UHFFFAOYSA-N
XLogP2.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135899247) is 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(CCCCc2ccccc2)nc2ncccc12.
What is the InChIKey of 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is KGCFTSWBCFAQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c21-17-14-10-6-12-18-16(14)19-15(20-17)11-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10,12H,4-5,9,11H2,(H,18,19,20,21).
What are the key properties of 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 279.34 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutyl)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135899247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).