2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C16H14N4O2 — CID 5330241

IUPAC2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccccc3)nc2n1CC1CO1
InChIInChI=1S/C16H14N4O2/c21-14-7-6-11-8-17-16(18-12-4-2-1-3-5-12)19-15(11)20(14)9-13-10-22-13/h1-8,13H,9-10H2,(H,17,18,19)
InChIKeyWCVKOGFMMGNKBV-UHFFFAOYSA-N
MW294.31 g/mol
LogP1.93
Rot. Bonds4

About 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 5330241) has the molecular formula C16H14N4O2 and a molecular weight of 294.31 g/mol. Its IUPAC name is 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
PubChem CID5330241
Molecular FormulaC16H14N4O2
Molecular Weight294.31 g/mol
Exact Mass294.11
IUPAC Name2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
SMILESO=c1ccc2cnc(Nc3ccccc3)nc2n1CC1CO1
InChIInChI=1S/C16H14N4O2/c21-14-7-6-11-8-17-16(18-12-4-2-1-3-5-12)19-15(11)20(14)9-13-10-22-13/h1-8,13H,9-10H2,(H,17,18,19)
InChIKeyWCVKOGFMMGNKBV-UHFFFAOYSA-N
XLogP1.93
TPSA72.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 5330241) is 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is O=c1ccc2cnc(Nc3ccccc3)nc2n1CC1CO1.
What is the InChIKey of 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is WCVKOGFMMGNKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O2/c21-14-7-6-11-8-17-16(18-12-4-2-1-3-5-12)19-15(11)20(14)9-13-10-22-13/h1-8,13H,9-10H2,(H,17,18,19).
What are the key properties of 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?
2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 294.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-8-(oxiran-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 5330241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).