2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C12H14N6 — CID 107543240

IUPAC2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(CC#N)CC2)n1
InChIInChI=1S/C12H14N6/c1-10-8-11(9-14)16-12(15-10)18-6-4-17(3-2-13)5-7-18/h8H,3-7H2,1H3
InChIKeyIAQQLKZIBJQZIR-UHFFFAOYSA-N
MW242.29 g/mol
LogP0.30
Rot. Bonds2

About 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 107543240) has the molecular formula C12H14N6 and a molecular weight of 242.29 g/mol. Its IUPAC name is 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID107543240
Molecular FormulaC12H14N6
Molecular Weight242.29 g/mol
Exact Mass242.13
IUPAC Name2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(CC#N)CC2)n1
InChIInChI=1S/C12H14N6/c1-10-8-11(9-14)16-12(15-10)18-6-4-17(3-2-13)5-7-18/h8H,3-7H2,1H3
InChIKeyIAQQLKZIBJQZIR-UHFFFAOYSA-N
XLogP0.30
TPSA79.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
6-methyl-2-[4-(methylaminomethyl)piperidin-1-yl]pyrimidine-4-carbonitrile
CID 107552489
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
6-methyl-2-[(6S)-6-methyl-4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]pyrimidine-4-carbonitrile
CID 164634428
6-methyl-2-(3,3,4-trimethylpiperazin-1-yl)pyrimidine-4-carbonitrile
CID 107544516
2-[(3R)-3-hydroxypyrrolidin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107552935
1-(4-cyano-6-methylpyrimidin-2-yl)-4-ethylpiperidine-4-carboxylic acid
CID 107542962
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
2-(4-ethylpiperazin-1-yl)-6-propan-2-ylpyrimidine-4-carbonitrile
CID 39360440
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178

Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 107543240) is 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(CC#N)CC2)n1.
What is the InChIKey of 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is IAQQLKZIBJQZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6/c1-10-8-11(9-14)16-12(15-10)18-6-4-17(3-2-13)5-7-18/h8H,3-7H2,1H3.
What are the key properties of 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 242.29 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 107543240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).