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

C17H17N3O2 — CID 135899300

IUPAC2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(OCCCCc2ccccc2)nc2ncccc12
InChIInChI=1S/C17H17N3O2/c21-16-14-10-6-11-18-15(14)19-17(20-16)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,18,19,20,21)
InChIKeyLREPSQRDLFOADM-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.72
Rot. Bonds6

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

2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135899300) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135899300
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1[nH]c(OCCCCc2ccccc2)nc2ncccc12
InChIInChI=1S/C17H17N3O2/c21-16-14-10-6-11-18-15(14)19-17(20-16)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,18,19,20,21)
InChIKeyLREPSQRDLFOADM-UHFFFAOYSA-N
XLogP2.72
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135899300) is 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one is O=c1[nH]c(OCCCCc2ccccc2)nc2ncccc12.
What is the InChIKey of 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is LREPSQRDLFOADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2/c21-16-14-10-6-11-18-15(14)19-17(20-16)22-12-5-4-9-13-7-2-1-3-8-13/h1-3,6-8,10-11H,4-5,9,12H2,(H,18,19,20,21).
What are the key properties of 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one?
2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 295.34 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylbutoxy)-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135899300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).