3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

C28H33N3O5 — CID 137197834

IUPAC3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C28H33N3O5/c1-18(2)13-14-23-29-26(32)24(27(33)30-16-15-20(17-30)19-9-6-5-7-10-19)28(34)31(23)25-21(35-3)11-8-12-22(25)36-4/h5-12,18,20,32H,13-17H2,1-4H3/t20-/m0/s1
InChIKeyFXGUOGSEJZHMGV-FQEVSTJZSA-N
MW491.59 g/mol
LogP4.17
Rot. Bonds8

About 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (PubChem CID 137197834) has the molecular formula C28H33N3O5 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
PubChem CID137197834
Molecular FormulaC28H33N3O5
Molecular Weight491.59 g/mol
Exact Mass491.24
IUPAC Name3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILESCOc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C28H33N3O5/c1-18(2)13-14-23-29-26(32)24(27(33)30-16-15-20(17-30)19-9-6-5-7-10-19)28(34)31(23)25-21(35-3)11-8-12-22(25)36-4/h5-12,18,20,32H,13-17H2,1-4H3/t20-/m0/s1
InChIKeyFXGUOGSEJZHMGV-FQEVSTJZSA-N
XLogP4.17
TPSA93.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(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-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 137198001
2-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198073
6-hydroxy-3-(2-methoxy-1-phenylethyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]-2-propylpyrimidin-4-one
CID 166720919
2-butyl-5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197990
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
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-pyridin-2-ylsulfonylpyrimidin-4-one
CID 139292916
2-(5-chloro-3-pyridinyl)-5-[3-(2,6-difluorophenyl)pyrrolidine-1-carbonyl]-3-(2,6-dimethoxyphenyl)-6-hydroxypyrimidin-4-one
CID 137197865

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The IUPAC name of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (CID 137197834) is 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.
What is the SMILES notation for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The canonical SMILES for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is COc1cccc(OC)c1-n1c(CCC(C)C)nc(O)c(C(=O)N2CC[C@H](c3ccccc3)C2)c1=O.
What is the InChIKey of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The InChIKey is FXGUOGSEJZHMGV-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H33N3O5/c1-18(2)13-14-23-29-26(32)24(27(33)30-16-15-20(17-30)19-9-6-5-7-10-19)28(34)31(23)25-21(35-3)11-8-12-22(25)36-4/h5-12,18,20,32H,13-17H2,1-4H3/t20-/m0/s1.
What are the key properties of 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one has a molecular weight of 491.59 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethoxyphenyl)-6-hydroxy-2-(3-methylbutyl)-5-[(3R)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is sourced from PubChem (CID 137197834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).