2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

C26H29N3O6 — CID 159163985

IUPAC2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILES[2H]C([2H])([2H])Oc1cccc(OC)c1-n1c(COCC)nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C26H29N3O6/c1-4-35-16-21-27-24(30)22(25(31)28-14-13-18(15-28)17-9-6-5-7-10-17)26(32)29(21)23-19(33-2)11-8-12-20(23)34-3/h5-12,18,30H,4,13-16H2,1-3H3/t18-/m1/s1/i2D3
InChIKeyALDWNVBPHVZZIQ-IATFMEIASA-N
MW482.55 g/mol
LogP3.12
Rot. Bonds9

About 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one

2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (PubChem CID 159163985) has the molecular formula C26H29N3O6 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
PubChem CID159163985
Molecular FormulaC26H29N3O6
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
SMILES[2H]C([2H])([2H])Oc1cccc(OC)c1-n1c(COCC)nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1=O
InChIInChI=1S/C26H29N3O6/c1-4-35-16-21-27-24(30)22(25(31)28-14-13-18(15-28)17-9-6-5-7-10-17)26(32)29(21)23-19(33-2)11-8-12-20(23)34-3/h5-12,18,30H,4,13-16H2,1-3H3/t18-/m1/s1/i2D3
InChIKeyALDWNVBPHVZZIQ-IATFMEIASA-N
XLogP3.12
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
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
3-(2,6-diethylphenyl)-6-hydroxy-5-(3-phenylpyrrolidine-1-carbonyl)-2-(propan-2-yloxymethyl)pyrimidin-4-one
CID 137198001
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
[5-(2,6-dimethoxyphenyl)-6-(ethoxymethyl)-3-pyridinyl]-[(3S)-3-phenylpyrrolidin-1-yl]methanone
CID 174915552
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-butyl-6-hydroxy-3-[(1R)-1-phenylethyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one
CID 137198073
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

Frequently Asked Questions

What is the IUPAC name of 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The IUPAC name of 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one (CID 159163985) is 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one.
What is the SMILES notation for 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The canonical SMILES for 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is [2H]C([2H])([2H])Oc1cccc(OC)c1-n1c(COCC)nc(O)c(C(=O)N2CC[C@@H](c3ccccc3)C2)c1=O.
What is the InChIKey of 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
The InChIKey is ALDWNVBPHVZZIQ-IATFMEIASA-N. The full InChI is InChI=1S/C26H29N3O6/c1-4-35-16-21-27-24(30)22(25(31)28-14-13-18(15-28)17-9-6-5-7-10-17)26(32)29(21)23-19(33-2)11-8-12-20(23)34-3/h5-12,18,30H,4,13-16H2,1-3H3/t18-/m1/s1/i2D3.
What are the key properties of 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one?
2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one has a molecular weight of 482.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethoxymethyl)-6-hydroxy-3-[2-methoxy-6-(trideuteriomethoxy)phenyl]-5-[(3S)-3-phenylpyrrolidine-1-carbonyl]pyrimidin-4-one is sourced from PubChem (CID 159163985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).