5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one

C27H29ClFN3O7 — CID 137197941

IUPAC5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(C(=O)N2CCC(Oc3cc(F)ccc3Cl)CC2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C27H29ClFN3O7/c1-4-38-15-22-30-25(33)23(27(35)32(22)24-19(36-2)6-5-7-20(24)37-3)26(34)31-12-10-17(11-13-31)39-21-14-16(29)8-9-18(21)28/h5-9,14,17,33H,4,10-13,15H2,1-3H3
InChIKeyKYCTZSLYFWFTMY-UHFFFAOYSA-N
MW561.99 g/mol
LogP3.97
Rot. Bonds9

About 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one

5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one (PubChem CID 137197941) has the molecular formula C27H29ClFN3O7 and a molecular weight of 561.99 g/mol. Its IUPAC name is 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one.

Molecular Properties

Compound Name5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
PubChem CID137197941
Molecular FormulaC27H29ClFN3O7
Molecular Weight561.99 g/mol
Exact Mass561.17
IUPAC Name5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one
SMILESCCOCc1nc(O)c(C(=O)N2CCC(Oc3cc(F)ccc3Cl)CC2)c(=O)n1-c1c(OC)cccc1OC
InChIInChI=1S/C27H29ClFN3O7/c1-4-38-15-22-30-25(33)23(27(35)32(22)24-19(36-2)6-5-7-20(24)37-3)26(34)31-12-10-17(11-13-31)39-21-14-16(29)8-9-18(21)28/h5-9,14,17,33H,4,10-13,15H2,1-3H3
InChIKeyKYCTZSLYFWFTMY-UHFFFAOYSA-N
XLogP3.97
TPSA112.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.99
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197990
2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 159163985
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
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197834
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197865
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-(4-chloro-3-methoxyphenoxy)-1-[4-(4-fluorophenoxy)piperidin-1-yl]ethanone
CID 90941147
3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 137198001
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 56797957

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The IUPAC name of 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one (CID 137197941) is 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one.
What is the SMILES notation for 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The canonical SMILES for 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one is CCOCc1nc(O)c(C(=O)N2CCC(Oc3cc(F)ccc3Cl)CC2)c(=O)n1-c1c(OC)cccc1OC.
What is the InChIKey of 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
The InChIKey is KYCTZSLYFWFTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClFN3O7/c1-4-38-15-22-30-25(33)23(27(35)32(22)24-19(36-2)6-5-7-20(24)37-3)26(34)31-12-10-17(11-13-31)39-21-14-16(29)8-9-18(21)28/h5-9,14,17,33H,4,10-13,15H2,1-3H3.
What are the key properties of 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one?
5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one has a molecular weight of 561.99 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-chloro-5-fluorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-2-(ethoxymethyl)-6-hydroxypyrimidin-4-one is sourced from PubChem (CID 137197941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).