4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide

C25H26N6O — CID 1027694

IUPAC4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C25H26N6O/c1-18-23(16-20-7-4-3-5-8-20)24(28-19(2)27-18)30-11-13-31(14-12-30)25(32)29-22-10-6-9-21(15-22)17-26/h3-10,15H,11-14,16H2,1-2H3,(H,29,32)
InChIKeyMEVFUDGDSIPZML-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.91
Rot. Bonds4

About 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide (PubChem CID 1027694) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
PubChem CID1027694
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1
InChIInChI=1S/C25H26N6O/c1-18-23(16-20-7-4-3-5-8-20)24(28-19(2)27-18)30-11-13-31(14-12-30)25(32)29-22-10-6-9-21(15-22)17-26/h3-10,15H,11-14,16H2,1-2H3,(H,29,32)
InChIKeyMEVFUDGDSIPZML-UHFFFAOYSA-N
XLogP3.91
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3,4-difluorophenyl)-1,4-diazepane-1-carboxamide
CID 1027678
N-(3-cyanophenyl)-4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 42778523
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
N-(3-chlorophenyl)-4-[2,6-dimethyl-5-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 42802113
4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N-(3-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4191800
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
N-(4-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepane-1-carboxamide
CID 3505739
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
N-(4-ethoxyphenyl)-4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 4141793

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide (CID 1027694) is 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide is Cc1nc(C)c(Cc2ccccc2)c(N2CCN(C(=O)Nc3cccc(C#N)c3)CC2)n1.
What is the InChIKey of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide?
The InChIKey is MEVFUDGDSIPZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c1-18-23(16-20-7-4-3-5-8-20)24(28-19(2)27-18)30-11-13-31(14-12-30)25(32)29-22-10-6-9-21(15-22)17-26/h3-10,15H,11-14,16H2,1-2H3,(H,29,32).
What are the key properties of 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide?
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide has a molecular weight of 426.52 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(3-cyanophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 1027694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).