2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C22H27N5O — CID 110426654

IUPAC2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)CCCc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C22H27N5O/c1-16-7-8-19(13-17(16)2)5-4-6-21(28)26-9-11-27(12-10-26)22-24-18(3)14-20(15-23)25-22/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyGNCIIVALCPMOEE-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.95
Rot. Bonds5

About 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110426654) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110426654
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)CCCc3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C22H27N5O/c1-16-7-8-19(13-17(16)2)5-4-6-21(28)26-9-11-27(12-10-26)22-24-18(3)14-20(15-23)25-22/h7-8,13-14H,4-6,9-12H2,1-3H3
InChIKeyGNCIIVALCPMOEE-UHFFFAOYSA-N
XLogP2.95
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404182
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613115
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
tert-butyl 4-[4-(3,4-dimethylphenyl)butanoyl]piperazine-1-carboxylate
CID 110605661
1-[4-[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]piperazin-1-yl]-4-phenylbutan-1-one
CID 27505671
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
2-[4-(cyanomethyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 107543240
4-(4-cyano-6-methylpyrimidin-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 110404200
2-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110426690
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110426654) is 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(C(=O)CCCc3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is GNCIIVALCPMOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-16-7-8-19(13-17(16)2)5-4-6-21(28)26-9-11-27(12-10-26)22-24-18(3)14-20(15-23)25-22/h7-8,13-14H,4-6,9-12H2,1-3H3.
What are the key properties of 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 377.49 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110426654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).