2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile

C12H17N5 — CID 107544517

IUPAC2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
SMILESCN1CCN(c2nccc(C#N)n2)CC1(C)C
InChIInChI=1S/C12H17N5/c1-12(2)9-17(7-6-16(12)3)11-14-5-4-10(8-13)15-11/h4-5H,6-7,9H2,1-3H3
InChIKeyNRVQGZYHZNMYQT-UHFFFAOYSA-N
MW231.30 g/mol
LogP0.88
Rot. Bonds1

About 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile

2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 107544517) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
PubChem CID107544517
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
SMILESCN1CCN(c2nccc(C#N)n2)CC1(C)C
InChIInChI=1S/C12H17N5/c1-12(2)9-17(7-6-16(12)3)11-14-5-4-10(8-13)15-11/h4-5H,6-7,9H2,1-3H3
InChIKeyNRVQGZYHZNMYQT-UHFFFAOYSA-N
XLogP0.88
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-(3,3,4-trimethylpiperazin-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

2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107544838
2-(4-methylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107543268
6-methyl-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544516
2-(3,3-dimethylmorpholin-4-yl)pyrimidine-4-carbonitrile
CID 107543862
2-(3,4-dimethoxypyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107545460
2-[4-(2-methoxyphenyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163343712
2-[4-(2-fluoro-4-pyridinyl)piperazin-1-yl]pyrimidine-4-carbonitrile
CID 171999793
2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine-4-carbonitrile
CID 163356398
2-(2,2-dimethyl-3-oxopiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544509
2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552490
1-(4-cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
2-(4-ethoxypiperidin-1-yl)pyrimidine-4-carbonitrile
CID 107543802

Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile (CID 107544517) is 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile is CN1CCN(c2nccc(C#N)n2)CC1(C)C.
What is the InChIKey of 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is NRVQGZYHZNMYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5/c1-12(2)9-17(7-6-16(12)3)11-14-5-4-10(8-13)15-11/h4-5H,6-7,9H2,1-3H3.
What are the key properties of 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile?
2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 231.30 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 107544517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).