[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

C26H30N4O3 — CID 1027279

IUPAC[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C26H30N4O3/c1-18-21(17-20-9-6-5-7-10-20)25(28-19(2)27-18)29-13-15-30(16-14-29)26(31)24-22(32-3)11-8-12-23(24)33-4/h5-12H,13-17H2,1-4H3
InChIKeyNJRZRRSPHLKVHC-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.66
Rot. Bonds6

About [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (PubChem CID 1027279) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
PubChem CID1027279
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone
SMILESCOc1cccc(OC)c1C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1
InChIInChI=1S/C26H30N4O3/c1-18-21(17-20-9-6-5-7-10-20)25(28-19(2)27-18)29-13-15-30(16-14-29)26(31)24-22(32-3)11-8-12-23(24)33-4/h5-12H,13-17H2,1-4H3
InChIKeyNJRZRRSPHLKVHC-UHFFFAOYSA-N
XLogP3.66
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-chlorophenyl)methanone
CID 1027241
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-naphthalen-1-ylmethanone
CID 4200906
[4-[2,6-dimethyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-phenylmethanone
CID 3546930
[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]-(2-methylphenyl)methanone
CID 4232626
1-[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 42774981
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(4-butoxyphenyl)methanone
CID 3646655
N-benzyl-4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazine-1-carboxamide
CID 4232627
(3-chlorophenyl)-[4-[5-[(4-methoxyphenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 4193486
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(3,5-dichlorophenyl)methanone
CID 1027225
4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)-N-(4-methoxyphenyl)-1,4-diazepane-1-carboxamide
CID 4199042
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)-1,4-diazepan-1-yl]-(3-nitrophenyl)methanone
CID 1027182

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The IUPAC name of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone (CID 1027279) is [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is COc1cccc(OC)c1C(=O)N1CCN(c2nc(C)nc(C)c2Cc2ccccc2)CC1.
What is the InChIKey of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
The InChIKey is NJRZRRSPHLKVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-18-21(17-20-9-6-5-7-10-20)25(28-19(2)27-18)29-13-15-30(16-14-29)26(31)24-22(32-3)11-8-12-23(24)33-4/h5-12H,13-17H2,1-4H3.
What are the key properties of [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone?
[4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone has a molecular weight of 446.55 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-(2,6-dimethoxyphenyl)methanone is sourced from PubChem (CID 1027279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).