7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one

C11H13N3O3 — CID 21073840

IUPAC7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1ncc2ccc(OCCCCO)nc2[nH]1
InChIInChI=1S/C11H13N3O3/c15-5-1-2-6-17-9-4-3-8-7-12-11(16)14-10(8)13-9/h3-4,7,15H,1-2,5-6H2,(H,12,13,14,16)
InChIKeyJIEWKFBQCNNVAH-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.47
Rot. Bonds5

About 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one

7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one (PubChem CID 21073840) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one
PubChem CID21073840
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one
SMILESO=c1ncc2ccc(OCCCCO)nc2[nH]1
InChIInChI=1S/C11H13N3O3/c15-5-1-2-6-17-9-4-3-8-7-12-11(16)14-10(8)13-9/h3-4,7,15H,1-2,5-6H2,(H,12,13,14,16)
InChIKeyJIEWKFBQCNNVAH-UHFFFAOYSA-N
XLogP0.47
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.47
H-Bond Donors ≤ 52
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 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one?
The IUPAC name of 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one (CID 21073840) is 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one.
What is the SMILES notation for 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one?
The canonical SMILES for 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one is O=c1ncc2ccc(OCCCCO)nc2[nH]1.
What is the InChIKey of 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one?
The InChIKey is JIEWKFBQCNNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c15-5-1-2-6-17-9-4-3-8-7-12-11(16)14-10(8)13-9/h3-4,7,15H,1-2,5-6H2,(H,12,13,14,16).
What are the key properties of 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one?
7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one has a molecular weight of 235.24 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-hydroxybutoxy)-1H-pyrido[2,3-d]pyrimidin-2-one is sourced from PubChem (CID 21073840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).