2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

C28H32ClN3O6 — CID 137197990

IUPAC2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C28H32ClN3O6/c1-4-5-9-23-30-26(33)24(28(35)32(23)25-21(36-2)7-6-8-22(25)37-3)27(34)31-16-14-20(15-17-31)38-19-12-10-18(29)11-13-19/h6-8,10-13,20,33H,4-5,9,14-17H2,1-3H3
InChIKeyBTKDAMJOJZVOAY-UHFFFAOYSA-N
MW542.03 g/mol
LogP4.63
Rot. Bonds9

About 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one

2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (PubChem CID 137197990) has the molecular formula C28H32ClN3O6 and a molecular weight of 542.03 g/mol. Its IUPAC name is 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
PubChem CID137197990
Molecular FormulaC28H32ClN3O6
Molecular Weight542.03 g/mol
Exact Mass541.20
IUPAC Name2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C28H32ClN3O6/c1-4-5-9-23-30-26(33)24(28(35)32(23)25-21(36-2)7-6-8-22(25)37-3)27(34)31-16-14-20(15-17-31)38-19-12-10-18(29)11-13-19/h6-8,10-13,20,33H,4-5,9,14-17H2,1-3H3
InChIKeyBTKDAMJOJZVOAY-UHFFFAOYSA-N
XLogP4.63
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
2-butyl-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-(3-pyridin-2-ylpyrrolidine-1-carbonyl)pyrimidin-4-one
CID 137197871
5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
CID 137197941
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197834
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198127
3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxy-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197893
2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 159163985
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
2-but-3-enyl-5-[3-[(2E,4Z)-hepta-2,4-dien-3-yl]pyrrolidine-1-carbonyl]-6-hydroxy-3-(2-methoxy-6-methylphenyl)pyrimidin-4-one
CID 145374703
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197865
[4-(4-chlorophenoxy)piperidin-1-yl]-(5,6-dimethoxy-1H-indol-2-yl)methanone
CID 67170444
2-butyl-5-(4-tert-butylphenyl)sulfonyl-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 138698291

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one (CID 137197990) is 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is CCCCc1nc(O)c(C(=O)N2CCC(Oc3ccc(Cl)cc3)CC2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
The InChIKey is BTKDAMJOJZVOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN3O6/c1-4-5-9-23-30-26(33)24(28(35)32(23)25-21(36-2)7-6-8-22(25)37-3)27(34)31-16-14-20(15-17-31)38-19-12-10-18(29)11-13-19/h6-8,10-13,20,33H,4-5,9,14-17H2,1-3H3.
What are the key properties of 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one?
2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one has a molecular weight of 542.03 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137197990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).