5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one

C23H25N5O2 — CID 137298294

IUPAC5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccc(-c3ccccn3)cc2)n(C)c1=O
InChIInChI=1S/C23H25N5O2/c1-28-21(14-16-5-7-17(8-6-16)20-4-2-3-11-25-20)27-22(19(15-24)23(28)29)26-18-9-12-30-13-10-18/h2-8,11,15,18,24,26H,9-10,12-14H2,1H3/b24-15+
InChIKeyDEWVHOJVYJFILJ-BUVRLJJBSA-N
MW403.49 g/mol
LogP3.02
Rot. Bonds6

About 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one

5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one (PubChem CID 137298294) has the molecular formula C23H25N5O2 and a molecular weight of 403.49 g/mol. Its IUPAC name is 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
PubChem CID137298294
Molecular FormulaC23H25N5O2
Molecular Weight403.49 g/mol
Exact Mass403.20
IUPAC Name5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one
SMILES[H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccc(-c3ccccn3)cc2)n(C)c1=O
InChIInChI=1S/C23H25N5O2/c1-28-21(14-16-5-7-17(8-6-16)20-4-2-3-11-25-20)27-22(19(15-24)23(28)29)26-18-9-12-30-13-10-18/h2-8,11,15,18,24,26H,9-10,12-14H2,1H3/b24-15+
InChIKeyDEWVHOJVYJFILJ-BUVRLJJBSA-N
XLogP3.02
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.49
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one (CID 137298294) is 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one is [H]/N=C/c1c(NC2CCOCC2)nc(Cc2ccc(-c3ccccn3)cc2)n(C)c1=O.
What is the InChIKey of 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one?
The InChIKey is DEWVHOJVYJFILJ-BUVRLJJBSA-N. The full InChI is InChI=1S/C23H25N5O2/c1-28-21(14-16-5-7-17(8-6-16)20-4-2-3-11-25-20)27-22(19(15-24)23(28)29)26-18-9-12-30-13-10-18/h2-8,11,15,18,24,26H,9-10,12-14H2,1H3/b24-15+.
What are the key properties of 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one?
5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one has a molecular weight of 403.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methanimidoyl-3-methyl-6-(oxan-4-ylamino)-2-[(4-pyridin-2-ylphenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 137298294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).