6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile

C16H16ClN5 — CID 125423911

IUPAC6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2cccc(Cl)c2)CCN1c1cc(C#N)ncn1
InChIInChI=1S/C16H16ClN5/c1-12-10-21(15-4-2-3-13(17)7-15)5-6-22(12)16-8-14(9-18)19-11-20-16/h2-4,7-8,11-12H,5-6,10H2,1H3/t12-/m1/s1
InChIKeyLQHYWUKVGDTLAU-GFCCVEGCSA-N
MW313.79 g/mol
LogP2.72
Rot. Bonds2

About 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile

6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile (PubChem CID 125423911) has the molecular formula C16H16ClN5 and a molecular weight of 313.79 g/mol. Its IUPAC name is 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
PubChem CID125423911
Molecular FormulaC16H16ClN5
Molecular Weight313.79 g/mol
Exact Mass313.11
IUPAC Name6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile
SMILESC[C@@H]1CN(c2cccc(Cl)c2)CCN1c1cc(C#N)ncn1
InChIInChI=1S/C16H16ClN5/c1-12-10-21(15-4-2-3-13(17)7-15)5-6-22(12)16-8-14(9-18)19-11-20-16/h2-4,7-8,11-12H,5-6,10H2,1H3/t12-/m1/s1
InChIKeyLQHYWUKVGDTLAU-GFCCVEGCSA-N
XLogP2.72
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile with MolForge

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

Launch Full Analysis

Related Compounds

4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(3-methylpiperidin-1-yl)pyrimidine
CID 112863132
5-[(3R)-4-(5-cyanopyrazin-2-yl)-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 133485263
3-chloro-6-[4-(3-chlorophenyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 133282877
[6-[4-(3-chlorophenyl)piperazin-1-yl]pyrimidin-4-yl]hydrazine
CID 80909400
[4-(3-chlorophenyl)piperazin-1-yl]-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]methanone
CID 109342192
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
6-(3,6-dihydro-2H-pyridin-1-yl)pyrimidine-4-carbonitrile
CID 130173880
6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridine-2-carbonitrile
CID 150768660
4-[4-(3-chlorophenyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-5-amine
CID 19138163
1-(6-cyanopyrimidin-4-yl)azetidine-3-carboxylic acid
CID 127019238
4-(3-chlorophenyl)-2-methylmorpholine
CID 170319463
6-[(2S)-2,4-dimethylpiperazin-1-yl]pyridine-2-carbonitrile;ethane
CID 168909423

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile (CID 125423911) is 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile is C[C@@H]1CN(c2cccc(Cl)c2)CCN1c1cc(C#N)ncn1.
What is the InChIKey of 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
The InChIKey is LQHYWUKVGDTLAU-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16ClN5/c1-12-10-21(15-4-2-3-13(17)7-15)5-6-22(12)16-8-14(9-18)19-11-20-16/h2-4,7-8,11-12H,5-6,10H2,1H3/t12-/m1/s1.
What are the key properties of 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile?
6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile has a molecular weight of 313.79 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-4-(3-chlorophenyl)-2-methylpiperazin-1-yl]pyrimidine-4-carbonitrile is sourced from PubChem (CID 125423911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).