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

C17H17N3O3 — CID 135899150

IUPAC2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc(OCCCOc2nc3ncccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H17N3O3/c1-12-5-2-6-13(11-12)22-9-4-10-23-17-19-15-14(16(21)20-17)7-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19,20,21)
InChIKeyBSIGEEKSESTPES-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.47
Rot. Bonds6

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

2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 135899150) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID135899150
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one
SMILESCc1cccc(OCCCOc2nc3ncccc3c(=O)[nH]2)c1
InChIInChI=1S/C17H17N3O3/c1-12-5-2-6-13(11-12)22-9-4-10-23-17-19-15-14(16(21)20-17)7-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19,20,21)
InChIKeyBSIGEEKSESTPES-UHFFFAOYSA-N
XLogP2.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one (CID 135899150) is 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one is Cc1cccc(OCCCOc2nc3ncccc3c(=O)[nH]2)c1.
What is the InChIKey of 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is BSIGEEKSESTPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-12-5-2-6-13(11-12)22-9-4-10-23-17-19-15-14(16(21)20-17)7-3-8-18-15/h2-3,5-8,11H,4,9-10H2,1H3,(H,18,19,20,21).
What are the key properties of 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one?
2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methylphenoxy)propoxy]-3H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 135899150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).