(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H23N3O4S — CID 7419546

IUPAC(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(OC)cc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2cccs2)C3)c1
InChIInChI=1S/C21H23N3O4S/c1-23-17-12-24(7-6-16-5-4-8-29-16)20(25)18(17)19(22-21(23)26)13-9-14(27-2)11-15(10-13)28-3/h4-5,8-11,19H,6-7,12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyYFXZDVWHUAYSSX-LJQANCHMSA-N
MW413.50 g/mol
LogP2.80
Rot. Bonds6

About (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7419546) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7419546
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC Name(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(OC)cc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2cccs2)C3)c1
InChIInChI=1S/C21H23N3O4S/c1-23-17-12-24(7-6-16-5-4-8-29-16)20(25)18(17)19(22-21(23)26)13-9-14(27-2)11-15(10-13)28-3/h4-5,8-11,19H,6-7,12H2,1-3H3,(H,22,26)/t19-/m1/s1
InChIKeyYFXZDVWHUAYSSX-LJQANCHMSA-N
XLogP2.80
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4S)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(pyridin-2-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112322
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228
(4S)-4-(3-methoxyphenyl)-1-methyl-6-(2-pyridin-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112342
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7202205
4-(3,5-dimethoxyphenyl)-1-methyl-6-[3-(2-methylpiperidin-1-yl)propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789261
6-butyl-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796656
2-[1-methyl-4-(4-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-thiophen-2-ylethyl)acetamide
CID 46168302
6-(2-hydroxyethyl)-1-methyl-4-thiophen-2-yl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 45496879
(4R)-4-(3,5-dimethoxyphenyl)-6-(2-phenylethyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93115652
(4S)-6-[(2S)-butan-2-yl]-4-(3,5-dimethoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112706
6-(2-methoxyethyl)-1-methyl-4-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42792810
(4S)-4-(3,5-dimethoxyphenyl)-1,6-bis(prop-2-enyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7201650

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7419546) is (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc(OC)cc([C@H]2NC(=O)N(C)C3=C2C(=O)N(CCc2cccs2)C3)c1.
What is the InChIKey of (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is YFXZDVWHUAYSSX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-23-17-12-24(7-6-16-5-4-8-29-16)20(25)18(17)19(22-21(23)26)13-9-14(27-2)11-15(10-13)28-3/h4-5,8-11,19H,6-7,12H2,1-3H3,(H,22,26)/t19-/m1/s1.
What are the key properties of (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 413.50 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3,5-dimethoxyphenyl)-1-methyl-6-(2-thiophen-2-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7419546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).