N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

C26H31N5O — CID 3609310

IUPACN-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N5O/c1-19-9-11-22(12-10-19)17-24-20(2)28-21(3)29-25(24)30-13-15-31(16-14-30)26(32)27-18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3,(H,27,32)
InChIKeyFVTSPFDXYWHUAR-UHFFFAOYSA-N
MW429.57 g/mol
LogP4.02
Rot. Bonds5

About N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide

N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (PubChem CID 3609310) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
PubChem CID3609310
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC NameN-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C26H31N5O/c1-19-9-11-22(12-10-19)17-24-20(2)28-21(3)29-25(24)30-13-15-31(16-14-30)26(32)27-18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3,(H,27,32)
InChIKeyFVTSPFDXYWHUAR-UHFFFAOYSA-N
XLogP4.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.57
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
N-benzyl-4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 4199979
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
N-tert-butyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3881174
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-[2-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 4116051
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-N-(2-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 1027646
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(4-chlorophenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 4112865
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-bromophenyl)-1,4-diazepane-1-carboxamide
CID 1027669

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The IUPAC name of N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide (CID 3609310) is N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
The InChIKey is FVTSPFDXYWHUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O/c1-19-9-11-22(12-10-19)17-24-20(2)28-21(3)29-25(24)30-13-15-31(16-14-30)26(32)27-18-23-7-5-4-6-8-23/h4-12H,13-18H2,1-3H3,(H,27,32).
What are the key properties of N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide?
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide has a molecular weight of 429.57 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 3609310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).