3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile

C21H21N7O — CID 66771109

IUPAC3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C21H21N7O/c1-15-13-27(17-5-3-4-16(10-17)12-22)8-9-28(15)21-25-19(11-20(29)26(21)2)18-6-7-23-14-24-18/h3-7,10-11,14-15H,8-9,13H2,1-2H3/t15-/m1/s1
InChIKeyGBACXGVNHHVFDW-OAHLLOKOSA-N
MW387.45 g/mol
LogP1.82
Rot. Bonds3

About 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile

3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile (PubChem CID 66771109) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
PubChem CID66771109
Molecular FormulaC21H21N7O
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
SMILESC[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIInChI=1S/C21H21N7O/c1-15-13-27(17-5-3-4-16(10-17)12-22)8-9-28(15)21-25-19(11-20(29)26(21)2)18-6-7-23-14-24-18/h3-7,10-11,14-15H,8-9,13H2,1-2H3/t15-/m1/s1
InChIKeyGBACXGVNHHVFDW-OAHLLOKOSA-N
XLogP1.82
TPSA90.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]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 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile (CID 66771109) is 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile is C[C@@H]1CN(c2cccc(C#N)c2)CCN1c1nc(-c2ccncn2)cc(=O)n1C.
What is the InChIKey of 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
The InChIKey is GBACXGVNHHVFDW-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-15-13-27(17-5-3-4-16(10-17)12-22)8-9-28(15)21-25-19(11-20(29)26(21)2)18-6-7-23-14-24-18/h3-7,10-11,14-15H,8-9,13H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile?
3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile has a molecular weight of 387.45 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-3-methyl-4-(1-methyl-6-oxo-4-pyrimidin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 66771109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).