6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one

C27H31N3O4 — CID 166720919

IUPAC6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
SMILESCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(=O)n1C(COC)c1ccccc1
InChIInChI=1S/C27H31N3O4/c1-3-10-23-28-25(31)24(26(32)29-16-15-21(17-29)19-11-6-4-7-12-19)27(33)30(23)22(18-34-2)20-13-8-5-9-14-20/h4-9,11-14,21-22,31H,3,10,15-18H2,1-2H3/t21-,22?/m0/s1
InChIKeyJMRVEVDLWJYYSN-HMTLIYDFSA-N
MW461.56 g/mol
LogP3.77
Rot. Bonds8

About 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one

6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one (PubChem CID 166720919) has the molecular formula C27H31N3O4 and a molecular weight of 461.56 g/mol. Its IUPAC name is 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one.

Molecular Properties

Compound Name6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
PubChem CID166720919
Molecular FormulaC27H31N3O4
Molecular Weight461.56 g/mol
Exact Mass461.23
IUPAC Name6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
SMILESCCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(=O)n1C(COC)c1ccccc1
InChIInChI=1S/C27H31N3O4/c1-3-10-23-28-25(31)24(26(32)29-16-15-21(17-29)19-11-6-4-7-12-19)27(33)30(23)22(18-34-2)20-13-8-5-9-14-20/h4-9,11-14,21-22,31H,3,10,15-18H2,1-2H3/t21-,22?/m0/s1
InChIKeyJMRVEVDLWJYYSN-HMTLIYDFSA-N
XLogP3.77
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198073
2-butyl-5-[3-(3,5-difluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-6-hydroxy-3-(1-phenylpropyl)pyrimidin-4-one
CID 137370165
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-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 137198001
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
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1R)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137238860
2-butyl-5-[3-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidine-1-carbonyl]-3-[(1S)-1-(3,5-difluorophenyl)propyl]-6-hydroxypyrimidin-4-one
CID 137197952
2-butyl-3-(2,6-dimethoxyphenyl)-6-hydroxy-5-(3-pyridin-2-ylpyrrolidine-1-carbonyl)pyrimidin-4-one
CID 137197871
5-[4-(5-fluoro-3-pyridinyl)phenyl]sulfonyl-6-hydroxy-3-[(1R)-2-methoxy-1-phenylethyl]-2-propylpyrimidin-4-one
CID 138698307

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one?
The IUPAC name of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one (CID 166720919) is 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one.
What is the SMILES notation for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one?
The canonical SMILES for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one is CCCc1nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c(=O)n1C(COC)c1ccccc1.
What is the InChIKey of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one?
The InChIKey is JMRVEVDLWJYYSN-HMTLIYDFSA-N. The full InChI is InChI=1S/C27H31N3O4/c1-3-10-23-28-25(31)24(26(32)29-16-15-21(17-29)19-11-6-4-7-12-19)27(33)30(23)22(18-34-2)20-13-8-5-9-14-20/h4-9,11-14,21-22,31H,3,10,15-18H2,1-2H3/t21-,22?/m0/s1.
What are the key properties of 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one?
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one has a molecular weight of 461.56 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one is sourced from PubChem (CID 166720919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).