3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one

C23H21N7O — CID 10431750

IUPAC3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one
SMILESCn1c(N2CC3CC2CN3c2cnc3ccccc3c2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C23H21N7O/c1-28-22(31)10-21(20-6-7-24-14-26-20)27-23(28)30-13-17-9-18(30)12-29(17)16-8-15-4-2-3-5-19(15)25-11-16/h2-8,10-11,14,17-18H,9,12-13H2,1H3
InChIKeyXHXXHHAUOOJDJL-UHFFFAOYSA-N
MW411.47 g/mol
LogP2.25
Rot. Bonds3

About 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one

3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one (PubChem CID 10431750) has the molecular formula C23H21N7O and a molecular weight of 411.47 g/mol. Its IUPAC name is 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one
PubChem CID10431750
Molecular FormulaC23H21N7O
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one
SMILESCn1c(N2CC3CC2CN3c2cnc3ccccc3c2)nc(-c2ccncn2)cc1=O
InChIInChI=1S/C23H21N7O/c1-28-22(31)10-21(20-6-7-24-14-26-20)27-23(28)30-13-17-9-18(30)12-29(17)16-8-15-4-2-3-5-19(15)25-11-16/h2-8,10-11,14,17-18H,9,12-13H2,1H3
InChIKeyXHXXHHAUOOJDJL-UHFFFAOYSA-N
XLogP2.25
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)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 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one?
The IUPAC name of 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one (CID 10431750) is 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one.
What is the SMILES notation for 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one?
The canonical SMILES for 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one is Cn1c(N2CC3CC2CN3c2cnc3ccccc3c2)nc(-c2ccncn2)cc1=O.
What is the InChIKey of 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one?
The InChIKey is XHXXHHAUOOJDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O/c1-28-22(31)10-21(20-6-7-24-14-26-20)27-23(28)30-13-17-9-18(30)12-29(17)16-8-15-4-2-3-5-19(15)25-11-16/h2-8,10-11,14,17-18H,9,12-13H2,1H3.
What are the key properties of 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one?
3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one has a molecular weight of 411.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-pyrimidin-4-yl-2-(5-quinolin-3-yl-2,5-diazabicyclo[2.2.1]heptan-2-yl)pyrimidin-4-one is sourced from PubChem (CID 10431750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).