1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone

C24H34N4O2 — CID 83287112

IUPAC1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C24H34N4O2/c1-6-21-20(15-19-9-7-8-18(4)14-19)24(26-23(25-21)17(2)3)28-12-10-27(11-13-28)22(29)16-30-5/h7-9,14,17H,6,10-13,15-16H2,1-5H3
InChIKeyCOBCLYSUSKSHDY-UHFFFAOYSA-N
MW410.56 g/mol
LogP3.36
Rot. Bonds7

About 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone

1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone (PubChem CID 83287112) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
PubChem CID83287112
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
SMILESCCc1nc(C(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1cccc(C)c1
InChIInChI=1S/C24H34N4O2/c1-6-21-20(15-19-9-7-8-18(4)14-19)24(26-23(25-21)17(2)3)28-12-10-27(11-13-28)22(29)16-30-5/h7-9,14,17H,6,10-13,15-16H2,1-5H3
InChIKeyCOBCLYSUSKSHDY-UHFFFAOYSA-N
XLogP3.36
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 83287115
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
1-[4-[2-butan-2-yl-6-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83281560
2-methoxy-1-[4-[6-(methoxymethyl)-5-[(3-methoxyphenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 91633193
(2S)-1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
CID 93226329
1-[4-[6-ethyl-2-methyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
CID 42844428
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860
1-[4-[5-[(2-fluorophenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 91633040
1-[4-[6-ethyl-5-[(3-fluorophenyl)methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 1029941
2-methoxy-1-[4-[6-(methoxymethyl)-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 42811120
1-[4-[6-ethyl-5-[(4-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-1-one
CID 83282880
4-[5-[(2,5-dimethylphenyl)methyl]-6-(methoxymethyl)-2-propan-2-ylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83282344

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone (CID 83287112) is 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone is CCc1nc(C(C)C)nc(N2CCN(C(=O)COC)CC2)c1Cc1cccc(C)c1.
What is the InChIKey of 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?
The InChIKey is COBCLYSUSKSHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-6-21-20(15-19-9-7-8-18(4)14-19)24(26-23(25-21)17(2)3)28-12-10-27(11-13-28)22(29)16-30-5/h7-9,14,17H,6,10-13,15-16H2,1-5H3.
What are the key properties of 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone?
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone has a molecular weight of 410.56 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 83287112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).