[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

C25H28N4O — CID 3546930

IUPAC[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O/c1-18-9-11-21(12-10-18)17-23-19(2)26-20(3)27-24(23)28-13-15-29(16-14-28)25(30)22-7-5-4-6-8-22/h4-12H,13-17H2,1-3H3
InChIKeyFVAXNXRDRWNGTG-UHFFFAOYSA-N
MW400.53 g/mol
LogP3.96
Rot. Bonds4

About [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone

[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (PubChem CID 3546930) has the molecular formula C25H28N4O and a molecular weight of 400.53 g/mol. Its IUPAC name is [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
PubChem CID3546930
Molecular FormulaC25H28N4O
Molecular Weight400.53 g/mol
Exact Mass400.23
IUPAC Name[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
SMILESCc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C25H28N4O/c1-18-9-11-21(12-10-18)17-23-19(2)26-20(3)27-24(23)28-13-15-29(16-14-28)25(30)22-7-5-4-6-8-22/h4-12H,13-17H2,1-3H3
InChIKeyFVAXNXRDRWNGTG-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
(4-butylphenyl)-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]methanone
CID 5056987
N-benzyl-4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazine-1-carboxamide
CID 3609310
1-[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 4542156
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-pentylphenyl)methanone
CID 3318799
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-nitrophenyl)methanone
CID 1027132
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
[4-[5-[(4-chlorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4108578
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 1027279
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981

Frequently Asked Questions

What is the IUPAC name of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone (CID 3546930) is [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is Cc1ccc(Cc2c(C)nc(C)nc2N2CCN(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
The InChIKey is FVAXNXRDRWNGTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O/c1-18-9-11-21(12-10-18)17-23-19(2)26-20(3)27-24(23)28-13-15-29(16-14-28)25(30)22-7-5-4-6-8-22/h4-12H,13-17H2,1-3H3.
What are the key properties of [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone?
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone has a molecular weight of 400.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 3546930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).