5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one

C25H26N6O — CID 54139818

IUPAC5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCCN(c3ccccc3)c3ccccn3)[nH]c2=O)cn1
InChIInChI=1S/C25H26N6O/c1-19-11-12-20(17-28-19)16-21-18-29-25(30-24(21)32)27-14-7-15-31(22-8-3-2-4-9-22)23-10-5-6-13-26-23/h2-6,8-13,17-18H,7,14-16H2,1H3,(H2,27,29,30,32)
InChIKeyOAHSPIAEYZHAFI-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.10
Rot. Bonds9

About 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one

5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one (PubChem CID 54139818) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one
PubChem CID54139818
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one
SMILESCc1ccc(Cc2cnc(NCCCN(c3ccccc3)c3ccccn3)[nH]c2=O)cn1
InChIInChI=1S/C25H26N6O/c1-19-11-12-20(17-28-19)16-21-18-29-25(30-24(21)32)27-14-7-15-31(22-8-3-2-4-9-22)23-10-5-6-13-26-23/h2-6,8-13,17-18H,7,14-16H2,1H3,(H2,27,29,30,32)
InChIKeyOAHSPIAEYZHAFI-UHFFFAOYSA-N
XLogP4.10
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-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-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one (CID 54139818) is 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one is Cc1ccc(Cc2cnc(NCCCN(c3ccccc3)c3ccccn3)[nH]c2=O)cn1.
What is the InChIKey of 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one?
The InChIKey is OAHSPIAEYZHAFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-19-11-12-20(17-28-19)16-21-18-29-25(30-24(21)32)27-14-7-15-31(22-8-3-2-4-9-22)23-10-5-6-13-26-23/h2-6,8-13,17-18H,7,14-16H2,1H3,(H2,27,29,30,32).
What are the key properties of 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one?
5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one has a molecular weight of 426.52 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-methyl-3-pyridinyl)methyl]-2-[3-(N-pyridin-2-ylanilino)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 54139818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).