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

C19H21N5O — CID 110404182

IUPAC2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C19H21N5O/c1-13-4-5-16(10-14(13)2)18(25)23-6-8-24(9-7-23)19-21-15(3)11-17(12-20)22-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPVHCILZZDWDIAJ-UHFFFAOYSA-N
MW335.41 g/mol
LogP2.24
Rot. Bonds2

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

2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110404182) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110404182
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1
InChIInChI=1S/C19H21N5O/c1-13-4-5-16(10-14(13)2)18(25)23-6-8-24(9-7-23)19-21-15(3)11-17(12-20)22-19/h4-5,10-11H,6-9H2,1-3H3
InChIKeyPVHCILZZDWDIAJ-UHFFFAOYSA-N
XLogP2.24
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(4-methoxybenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110404178
2-[4-[4-(3,4-dimethylphenyl)butanoyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110426654
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110618820
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
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
(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110383480
1-(4-cyano-6-methylpyrimidin-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 107542961
2-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613115

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110404182) is 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(C(=O)c3ccc(C)c(C)c3)CC2)n1.
What is the InChIKey of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is PVHCILZZDWDIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O/c1-13-4-5-16(10-14(13)2)18(25)23-6-8-24(9-7-23)19-21-15(3)11-17(12-20)22-19/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 335.41 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110404182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).