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

C20H21N3O5S — CID 73133539

IUPAC3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C(=O)NC3CCN(S(=O)(=O)c4ccc(C)cc4)C3C2=O)c1
InChIInChI=1S/C20H21N3O5S/c1-13-6-8-16(9-7-13)29(26,27)22-11-10-17-18(22)19(24)23(20(25)21-17)14-4-3-5-15(12-14)28-2/h3-9,12,17-18H,10-11H2,1-2H3,(H,21,25)
InChIKeyKBRXSDIXPMLHDQ-UHFFFAOYSA-N
MW415.47 g/mol
LogP1.89
Rot. Bonds4

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

3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 73133539) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID73133539
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cccc(N2C(=O)NC3CCN(S(=O)(=O)c4ccc(C)cc4)C3C2=O)c1
InChIInChI=1S/C20H21N3O5S/c1-13-6-8-16(9-7-13)29(26,27)22-11-10-17-18(22)19(24)23(20(25)21-17)14-4-3-5-15(12-14)28-2/h3-9,12,17-18H,10-11H2,1-2H3,(H,21,25)
InChIKeyKBRXSDIXPMLHDQ-UHFFFAOYSA-N
XLogP1.89
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4aS,7aS)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163053503
(4aS,7aR)-5-(4-methylphenyl)sulfonyl-3-phenyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 11884496
(4aR,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 162838558
(4aS,7aR)-5-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 7156584
5-(4-methylphenyl)sulfonyl-3-(4-propan-2-ylphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73134822
3-(4-methylphenyl)-5-thiophen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452126
(4aS,7aS)-5-(2-methoxyacetyl)-3-(3-methoxyphenyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 163170459
3-(4-fluorophenyl)-5-naphthalen-2-ylsulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 73135294
3-(3-methoxyphenyl)-5-(thiophene-2-carbonyl)-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 78452102
(2R)-N-(3-methoxyphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 40894588
(2S,6R,7R)-4-(3-methoxyphenyl)-7-(4-methylphenyl)-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7258924
N-[2-(3-methoxyanilino)-2-oxoethyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 172965242

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 73133539) is 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is COc1cccc(N2C(=O)NC3CCN(S(=O)(=O)c4ccc(C)cc4)C3C2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KBRXSDIXPMLHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-13-6-8-16(9-7-13)29(26,27)22-11-10-17-18(22)19(24)23(20(25)21-17)14-4-3-5-15(12-14)28-2/h3-9,12,17-18H,10-11H2,1-2H3,(H,21,25).
What are the key properties of 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 415.47 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-5-(4-methylphenyl)sulfonyl-4a,6,7,7a-tetrahydro-1H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 73133539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).