4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile

C22H22N6O — CID 10271484

IUPAC4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile
SMILESCC1(C)CN(CCc2ccc(C#N)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C22H22N6O/c1-22(2)13-27(10-8-16-3-5-17(12-23)6-4-16)21-26-19(11-20(29)28(21)14-22)18-7-9-24-15-25-18/h3-7,9,11,15H,8,10,13-14H2,1-2H3
InChIKeyFGBZFHGGVJSDQC-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.66
Rot. Bonds4

About 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile

4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile (PubChem CID 10271484) has the molecular formula C22H22N6O and a molecular weight of 386.46 g/mol. Its IUPAC name is 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile
PubChem CID10271484
Molecular FormulaC22H22N6O
Molecular Weight386.46 g/mol
Exact Mass386.19
IUPAC Name4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile
SMILESCC1(C)CN(CCc2ccc(C#N)cc2)c2nc(-c3ccncn3)cc(=O)n2C1
InChIInChI=1S/C22H22N6O/c1-22(2)13-27(10-8-16-3-5-17(12-23)6-4-16)21-26-19(11-20(29)28(21)14-22)18-7-9-24-15-25-18/h3-7,9,11,15H,8,10,13-14H2,1-2H3
InChIKeyFGBZFHGGVJSDQC-UHFFFAOYSA-N
XLogP2.66
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile 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 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile?
The IUPAC name of 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile (CID 10271484) is 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile.
What is the SMILES notation for 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile?
The canonical SMILES for 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile is CC1(C)CN(CCc2ccc(C#N)cc2)c2nc(-c3ccncn3)cc(=O)n2C1.
What is the InChIKey of 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile?
The InChIKey is FGBZFHGGVJSDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O/c1-22(2)13-27(10-8-16-3-5-17(12-23)6-4-16)21-26-19(11-20(29)28(21)14-22)18-7-9-24-15-25-18/h3-7,9,11,15H,8,10,13-14H2,1-2H3.
What are the key properties of 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile?
4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile has a molecular weight of 386.46 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(7,7-dimethyl-4-oxo-2-pyrimidin-4-yl-6,8-dihydropyrimido[1,2-a]pyrimidin-9-yl)ethyl]benzonitrile is sourced from PubChem (CID 10271484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).