1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

C25H33ClN4O — CID 83279967

IUPAC1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1nc(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C25H33ClN4O/c1-4-22-21(16-18-6-5-7-20(26)15-18)25(28-24(27-22)19-8-9-19)30-12-10-29(11-13-30)23(31)14-17(2)3/h5-7,15,17,19H,4,8-14,16H2,1-3H3
InChIKeyPYPOBIVYDUBIBQ-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.86
Rot. Bonds7

About 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one

1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 83279967) has the molecular formula C25H33ClN4O and a molecular weight of 441.02 g/mol. Its IUPAC name is 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
PubChem CID83279967
Molecular FormulaC25H33ClN4O
Molecular Weight441.02 g/mol
Exact Mass440.23
IUPAC Name1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
SMILESCCc1nc(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(Cl)c1
InChIInChI=1S/C25H33ClN4O/c1-4-22-21(16-18-6-5-7-20(26)15-18)25(28-24(27-22)19-8-9-19)30-12-10-29(11-13-30)23(31)14-17(2)3/h5-7,15,17,19H,4,8-14,16H2,1-3H3
InChIKeyPYPOBIVYDUBIBQ-UHFFFAOYSA-N
XLogP4.86
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one with MolForge

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Related Compounds

1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 83281387
1-[4-[6-ethyl-5-[(3-methoxyphenyl)methyl]-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 83282860
1-[4-[6-ethyl-2-methyl-5-[(4-methylphenyl)methyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 42775080
4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N,N-dimethylpiperazine-1-carboxamide
CID 83283151
1-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 83287112
1-[4-[5-benzyl-2-(4-chlorophenyl)-6-methylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one
CID 42802580
(2-chlorophenyl)-[4-[6-ethyl-5-[(3-methylphenyl)methyl]-2-propan-2-ylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 83287117
4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 91633161
N-(3-chlorophenyl)-4-[5-[(4-chlorophenyl)methyl]-6-ethyl-2-methylpyrimidin-4-yl]piperazine-1-carboxamide
CID 42665265
1-[4-(5-benzyl-6-ethyl-2-methylpyrimidin-4-yl)piperazin-1-yl]-2-phenylethanone
CID 1027480
[4-[2-cyclopropyl-5-[(2,5-dimethylphenyl)methyl]-6-ethylpyrimidin-4-yl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 91633125
4-[2-cyclopropyl-5-[(3-methoxyphenyl)methyl]-6-methylpyrimidin-4-yl]-N-ethylpiperazine-1-carboxamide
CID 83286342

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one (CID 83279967) is 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is CCc1nc(C2CC2)nc(N2CCN(C(=O)CC(C)C)CC2)c1Cc1cccc(Cl)c1.
What is the InChIKey of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is PYPOBIVYDUBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN4O/c1-4-22-21(16-18-6-5-7-20(26)15-18)25(28-24(27-22)19-8-9-19)30-12-10-29(11-13-30)23(31)14-17(2)3/h5-7,15,17,19H,4,8-14,16H2,1-3H3.
What are the key properties of 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one?
1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 441.02 g/mol, XLogP of 4.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[(3-chlorophenyl)methyl]-2-cyclopropyl-6-ethylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 83279967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).