4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

C20H26ClN5O — CID 46131267

IUPAC4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)N(C)C)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-14-17(13-16-7-5-6-8-18(16)21)19(23-15(2)22-14)25-9-11-26(12-10-25)20(27)24(3)4/h5-8H,9-13H2,1-4H3
InChIKeyYQQASHIPWIGDNP-UHFFFAOYSA-N
MW387.92 g/mol
LogP3.14
Rot. Bonds3

About 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide

4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 46131267) has the molecular formula C20H26ClN5O and a molecular weight of 387.92 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID46131267
Molecular FormulaC20H26ClN5O
Molecular Weight387.92 g/mol
Exact Mass387.18
IUPAC Name4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)N(C)C)CC2)n1
InChIInChI=1S/C20H26ClN5O/c1-14-17(13-16-7-5-6-8-18(16)21)19(23-15(2)22-14)25-9-11-26(12-10-25)20(27)24(3)4/h5-8H,9-13H2,1-4H3
InChIKeyYQQASHIPWIGDNP-UHFFFAOYSA-N
XLogP3.14
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.92
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-3,5,5-trimethylhexan-1-one
CID 93122051
4-[5-[(2-fluorophenyl)methyl]-6-methyl-2-propan-2-ylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283147
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
(2S)-1-[4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 93122033
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
(2-chlorophenyl)-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 1027357
N-(2,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazine-1-carboxamide
CID 46131275
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
1-[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-2-phenylbutan-1-one
CID 3592380

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide (CID 46131267) is 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is Cc1nc(C)c(Cc2ccccc2Cl)c(N2CCN(C(=O)N(C)C)CC2)n1.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is YQQASHIPWIGDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN5O/c1-14-17(13-16-7-5-6-8-18(16)21)19(23-15(2)22-14)25-9-11-26(12-10-25)20(27)24(3)4/h5-8H,9-13H2,1-4H3.
What are the key properties of 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide?
4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 387.92 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 46131267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).