2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one

C29H35ClN4O4S — CID 143498463

IUPAC2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
SMILESCCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc(SC)c(CC)c1=O
InChIInChI=1S/C29H35ClN4O4S/c1-5-23-28(39-4)31-27(34(29(23)36)24-9-7-8-10-25(24)37-6-2)20(3)32-15-17-33(18-16-32)26(35)19-38-22-13-11-21(30)12-14-22/h7-14,20H,5-6,15-19H2,1-4H3
InChIKeyJTBYCMCWZLKHQL-UHFFFAOYSA-N
MW571.14 g/mol
LogP4.85
Rot. Bonds10

About 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one

2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one (PubChem CID 143498463) has the molecular formula C29H35ClN4O4S and a molecular weight of 571.14 g/mol. Its IUPAC name is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one.

Molecular Properties

Compound Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
PubChem CID143498463
Molecular FormulaC29H35ClN4O4S
Molecular Weight571.14 g/mol
Exact Mass570.21
IUPAC Name2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one
SMILESCCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc(SC)c(CC)c1=O
InChIInChI=1S/C29H35ClN4O4S/c1-5-23-28(39-4)31-27(34(29(23)36)24-9-7-8-10-25(24)37-6-2)20(3)32-15-17-33(18-16-32)26(35)19-38-22-13-11-21(30)12-14-22/h7-14,20H,5-6,15-19H2,1-4H3
InChIKeyJTBYCMCWZLKHQL-UHFFFAOYSA-N
XLogP4.85
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.14
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

7-chloro-2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one
CID 58228556
3-(2-ethoxyphenyl)-2-[1-[4-[2-[4-[(1-methylsulfanylethylamino)methyl]phenoxy]acetyl]piperazin-1-yl]ethyl]quinazolin-4-one
CID 139292362
2-[1-(4-acetylpiperazin-1-yl)ethyl]-3-(2-ethoxyphenyl)quinazolin-4-one;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-hydroxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone;2-(4-chlorophenoxy)-1-[4-[1-[3-(2-methoxyphenyl)-4H-quinazolin-2-yl]ethyl]piperazin-1-yl]ethanone
CID 160740494
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-[5-(piperazin-1-ylmethyl)-2-propan-2-yloxyphenyl]quinazolin-4-one
CID 142484150
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-2-(2-ethoxyphenoxy)ethanone
CID 55563553
3-(2-ethoxyphenyl)-2-[1-[4-(2-methylbenzoyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 11627395
2-[1-[4-[2-(4-chlorophenoxy)acetyl]-3-methylpiperazin-1-yl]ethyl]-3-(4-ethoxyphenyl)quinazolin-4-one
CID 11649790
2-[[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]methyl]-6-(hydroxymethyl)-3-(2-propan-2-yloxyphenyl)quinazolin-4-one
CID 72950890
3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 51091678
(3R)-3-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]butanenitrile
CID 94498307
2-(4-chlorophenyl)-1-[4-[2-(2-ethoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108568635
2-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]propanenitrile
CID 63337761

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one?
The IUPAC name of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one (CID 143498463) is 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one.
What is the SMILES notation for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one?
The canonical SMILES for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one is CCOc1ccccc1-n1c(C(C)N2CCN(C(=O)COc3ccc(Cl)cc3)CC2)nc(SC)c(CC)c1=O.
What is the InChIKey of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one?
The InChIKey is JTBYCMCWZLKHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4O4S/c1-5-23-28(39-4)31-27(34(29(23)36)24-9-7-8-10-25(24)37-6-2)20(3)32-15-17-33(18-16-32)26(35)19-38-22-13-11-21(30)12-14-22/h7-14,20H,5-6,15-19H2,1-4H3.
What are the key properties of 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one?
2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one has a molecular weight of 571.14 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]ethyl]-3-(2-ethoxyphenyl)-5-ethyl-6-methylsulfanylpyrimidin-4-one is sourced from PubChem (CID 143498463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).