1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione

C26H27ClN4O3 — CID 108736985

IUPAC1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(-c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C26H27ClN4O3/c1-18-28-22(19-6-4-3-5-7-19)17-25(29-18)30-12-14-31(15-13-30)26(33)11-9-23(32)21-16-20(27)8-10-24(21)34-2/h3-8,10,16-17H,9,11-15H2,1-2H3
InChIKeyAASZKYGPZATFOG-UHFFFAOYSA-N
MW478.98 g/mol
LogP4.43
Rot. Bonds7

About 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione

1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione (PubChem CID 108736985) has the molecular formula C26H27ClN4O3 and a molecular weight of 478.98 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
PubChem CID108736985
Molecular FormulaC26H27ClN4O3
Molecular Weight478.98 g/mol
Exact Mass478.18
IUPAC Name1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione
SMILESCOc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(-c3ccccc3)nc(C)n2)CC1
InChIInChI=1S/C26H27ClN4O3/c1-18-28-22(19-6-4-3-5-7-19)17-25(29-18)30-12-14-31(15-13-30)26(33)11-9-23(32)21-16-20(27)8-10-24(21)34-2/h3-8,10,16-17H,9,11-15H2,1-2H3
InChIKeyAASZKYGPZATFOG-UHFFFAOYSA-N
XLogP4.43
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.98
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,5-dichlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759858
1-(5-chloro-2-methoxyphenyl)-4-[4-(8-methoxy-4-methylquinolin-2-yl)piperazin-1-yl]butane-1,4-dione
CID 108741931
1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-5-phenylpentane-1,5-dione
CID 108736956
(5-chloro-2-methoxyphenyl)-[4-(2-methyl-6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 50748492
(3-chlorophenyl)-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108759795
2-(2-tert-butyl-4-methoxyphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 108759850
2-[6-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]-6-oxohexyl]isoindole-1,3-dione
CID 108759810
1-[4-(3-chlorophenyl)piperazin-1-yl]-4-(2-methoxyphenyl)butane-1,4-dione
CID 121448945
4-(4-tert-butylphenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butan-1-one
CID 108759867
2-(4-chlorophenoxy)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108759860
(E)-3-(4-methoxyphenyl)-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759826
2-methyl-1-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108736910

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione (CID 108736985) is 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione is COc1ccc(Cl)cc1C(=O)CCC(=O)N1CCN(c2cc(-c3ccccc3)nc(C)n2)CC1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
The InChIKey is AASZKYGPZATFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O3/c1-18-28-22(19-6-4-3-5-7-19)17-25(29-18)30-12-14-31(15-13-30)26(33)11-9-23(32)21-16-20(27)8-10-24(21)34-2/h3-8,10,16-17H,9,11-15H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione?
1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione has a molecular weight of 478.98 g/mol, XLogP of 4.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)-4-[4-(2-methyl-6-phenylpyrimidin-4-yl)piperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 108736985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).