2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

C18H21N7O — CID 110618820

IUPAC2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)n1
InChIInChI=1S/C18H21N7O/c1-13-11-14(12-19)22-18(21-13)25-9-7-24(8-10-25)17(26)15-5-4-6-20-16(15)23(2)3/h4-6,11H,7-10H2,1-3H3
InChIKeyJXXGSXRPKWSIEB-UHFFFAOYSA-N
MW351.41 g/mol
LogP1.08
Rot. Bonds3

About 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile

2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (PubChem CID 110618820) has the molecular formula C18H21N7O and a molecular weight of 351.41 g/mol. Its IUPAC name is 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
PubChem CID110618820
Molecular FormulaC18H21N7O
Molecular Weight351.41 g/mol
Exact Mass351.18
IUPAC Name2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
SMILESCc1cc(C#N)nc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)n1
InChIInChI=1S/C18H21N7O/c1-13-11-14(12-19)22-18(21-13)25-9-7-24(8-10-25)17(26)15-5-4-6-20-16(15)23(2)3/h4-6,11H,7-10H2,1-3H3
InChIKeyJXXGSXRPKWSIEB-UHFFFAOYSA-N
XLogP1.08
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-[4-[2-(dimethylamino)-2-phenylacetyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110613117
methyl 4-(4-cyano-6-methylpyrimidin-2-yl)piperazine-1-carboxylate
CID 110404220
[2-(dimethylamino)-3-pyridinyl]-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 56817493
[2-(dimethylamino)-3-pyridinyl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 110301269
[4-(4,6-dimethylpyrimidin-2-yl)-1,4-diazepan-1-yl]-(2-phenyl-3-pyridinyl)methanone
CID 118174797
4-(4-cyano-6-methylpyrimidin-2-yl)-N-cyclohexylpiperazine-1-carboxamide
CID 110404200
tert-butyl 4-[2-(dimethylamino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 110312079
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-[2-(dimethylamino)-3-pyridinyl]methanone
CID 55686438
2-[4-(2-cyclopentylpropanoyl)piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile
CID 110426690
N-[3-[4-(4-cyano-6-methylpyrimidin-2-yl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 110426660

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The IUPAC name of 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile (CID 110618820) is 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile.
What is the SMILES notation for 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The canonical SMILES for 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is Cc1cc(C#N)nc(N2CCN(C(=O)c3cccnc3N(C)C)CC2)n1.
What is the InChIKey of 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
The InChIKey is JXXGSXRPKWSIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O/c1-13-11-14(12-19)22-18(21-13)25-9-7-24(8-10-25)17(26)15-5-4-6-20-16(15)23(2)3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile?
2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile has a molecular weight of 351.41 g/mol, XLogP of 1.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(dimethylamino)pyridine-3-carbonyl]piperazin-1-yl]-6-methylpyrimidine-4-carbonitrile is sourced from PubChem (CID 110618820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).