[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

C27H32N4O3 — CID 4564256

IUPAC[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c1-5-25-24(15-20-9-7-6-8-10-20)26(29-19(2)28-25)30-11-13-31(14-12-30)27(32)21-16-22(33-3)18-23(17-21)34-4/h6-10,16-18H,5,11-15H2,1-4H3
InChIKeyOWRJXFBEMAOXPT-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.92
Rot. Bonds7

About [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone

[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (PubChem CID 4564256) has the molecular formula C27H32N4O3 and a molecular weight of 460.58 g/mol. Its IUPAC name is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
PubChem CID4564256
Molecular FormulaC27H32N4O3
Molecular Weight460.58 g/mol
Exact Mass460.25
IUPAC Name[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
SMILESCCc1nc(C)nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1Cc1ccccc1
InChIInChI=1S/C27H32N4O3/c1-5-25-24(15-20-9-7-6-8-10-20)26(29-19(2)28-25)30-11-13-31(14-12-30)27(32)21-16-22(33-3)18-23(17-21)34-4/h6-10,16-18H,5,11-15H2,1-4H3
InChIKeyOWRJXFBEMAOXPT-UHFFFAOYSA-N
XLogP3.92
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 42664861
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 5101787
[4-[6-ethyl-5-[(4-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]-1,4-diazepan-1-yl]-(4-phenylphenyl)methanone
CID 42775057
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3-bromophenyl)methanone
CID 1027496
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(4-bromophenyl)methanone
CID 1027502
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N-(2,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 1027771
4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)-N,N-dimethylpiperazine-1-carboxamide
CID 4144430
N-benzyl-4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazine-1-carboxamide
CID 5151861
[4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 4617354
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-chloro-2-phenylethanone
CID 4193737
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941

Frequently Asked Questions

What is the IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The IUPAC name of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone (CID 4564256) is [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is CCc1nc(C)nc(N2CCN(C(=O)c3cc(OC)cc(OC)c3)CC2)c1Cc1ccccc1.
What is the InChIKey of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
The InChIKey is OWRJXFBEMAOXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3/c1-5-25-24(15-20-9-7-6-8-10-20)26(29-19(2)28-25)30-11-13-31(14-12-30)27(32)21-16-22(33-3)18-23(17-21)34-4/h6-10,16-18H,5,11-15H2,1-4H3.
What are the key properties of [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone?
[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone has a molecular weight of 460.58 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone is sourced from PubChem (CID 4564256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).