2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

C27H31N3O3 — CID 137198073

IUPAC2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-4-15-23-28-25(31)24(27(33)30(23)19(2)20-11-7-5-8-12-20)26(32)29-17-16-22(18-29)21-13-9-6-10-14-21/h5-14,19,22,31H,3-4,15-18H2,1-2H3/t19-,22-/m1/s1
InChIKeyJFWKQRKFFSUZPV-DENIHFKCSA-N
MW445.56 g/mol
LogP4.53
Rot. Bonds7

About 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (PubChem CID 137198073) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
PubChem CID137198073
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Name2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILESCCCCc1nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(=O)n1[C@H](C)c1ccccc1
InChIInChI=1S/C27H31N3O3/c1-3-4-15-23-28-25(31)24(27(33)30(23)19(2)20-11-7-5-8-12-20)26(32)29-17-16-22(18-29)21-13-9-6-10-14-21/h5-14,19,22,31H,3-4,15-18H2,1-2H3/t19-,22-/m1/s1
InChIKeyJFWKQRKFFSUZPV-DENIHFKCSA-N
XLogP4.53
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one with MolForge

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Related Compounds

6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
CID 166720919
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-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 137198001
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137197834
2-butyl-5-[3-(4-chlorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197878
2-butyl-4-hydroxy-6-oxo-1-(1-phenylpropyl)pyrimidine-5-carboxylic acid
CID 137197869
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
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
6-butyl-4-hydroxy-3-[(3S)-3-phenylpyrrolidine-1-carbonyl]-5-(N-propylanilino)-1H-pyridin-2-one
CID 139576720

Frequently Asked Questions

What is the IUPAC name of 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The IUPAC name of 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (CID 137198073) is 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.
What is the SMILES notation for 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The canonical SMILES for 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is CCCCc1nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c(=O)n1[C@H](C)c1ccccc1.
What is the InChIKey of 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The InChIKey is JFWKQRKFFSUZPV-DENIHFKCSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-3-4-15-23-28-25(31)24(27(33)30(23)19(2)20-11-7-5-8-12-20)26(32)29-17-16-22(18-29)21-13-9-6-10-14-21/h5-14,19,22,31H,3-4,15-18H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one has a molecular weight of 445.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is sourced from PubChem (CID 137198073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).