(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

C16H19N3O5 — CID 163170459

IUPAC(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)N(c3cccc(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C16H19N3O5/c1-23-9-13(20)18-7-6-12-14(18)15(21)19(16(22)17-12)10-4-3-5-11(8-10)24-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,17,22)/t12-,14-/m0/s1
InChIKeyVDYJCZOAFUBLPJ-JSGCOSHPSA-N
MW333.34 g/mol
LogP0.37
Rot. Bonds4

About (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione

(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 163170459) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID163170459
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOCC(=O)N1CC[C@@H]2NC(=O)N(c3cccc(OC)c3)C(=O)[C@H]21
InChIInChI=1S/C16H19N3O5/c1-23-9-13(20)18-7-6-12-14(18)15(21)19(16(22)17-12)10-4-3-5-11(8-10)24-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,17,22)/t12-,14-/m0/s1
InChIKeyVDYJCZOAFUBLPJ-JSGCOSHPSA-N
XLogP0.37
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 50.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452102
2-[2-[(4aS,7aR)-3-(4-methylphenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-2-oxoethoxy]acetic acid
CID 7142981
3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73133539
4-[(4aS,7aR)-3-(4-fluorophenyl)-2,4-dioxo-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidin-5-yl]-4-oxobutanoic acid
CID 7165063
(4aR,7aR)-5-(cyclopentanecarbonyl)-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163161894
2-methoxy-1-[4-(3-methoxyphenyl)piperidin-1-yl]ethanone
CID 110479220
1-(3-methoxyphenyl)-3-sulfanylpyrrolidin-2-one
CID 58957147
(1S,2S,6S,7S)-4-(3-methoxyphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 100810508
1-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 66831918
(4aR,7aR)-5-benzoyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163166588
N-[4-(2-methoxyacetyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]benzamide
CID 3733495
2-methoxy-1-[(3R)-3-[1-(3-methoxyphenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]ethanone
CID 97343069

Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 163170459) is (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COCC(=O)N1CC[C@@H]2NC(=O)N(c3cccc(OC)c3)C(=O)[C@H]21.
What is the InChIKey of (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VDYJCZOAFUBLPJ-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-23-9-13(20)18-7-6-12-14(18)15(21)19(16(22)17-12)10-4-3-5-11(8-10)24-2/h3-5,8,12,14H,6-7,9H2,1-2H3,(H,17,22)/t12-,14-/m0/s1.
What are the key properties of (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of 0.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163170459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).