(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H21N3O3 — CID 7202205

IUPAC(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H21N3O3/c1-23-17-13-24(12-14-7-4-3-5-8-14)20(25)18(17)19(22-21(23)26)15-9-6-10-16(11-15)27-2/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyDSDCAPUXUBJSFN-IBGZPJMESA-N
MW363.42 g/mol
LogP2.69
Rot. Bonds4

About (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7202205) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7202205
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2ccccc2)C3)c1
InChIInChI=1S/C21H21N3O3/c1-23-17-13-24(12-14-7-4-3-5-8-14)20(25)18(17)19(22-21(23)26)15-9-6-10-16(11-15)27-2/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1
InChIKeyDSDCAPUXUBJSFN-IBGZPJMESA-N
XLogP2.69
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(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
6-[2-(4-methoxyphenyl)ethyl]-1-methyl-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 43995228
1-methyl-4-phenyl-6-[[3-(trifluoromethyl)phenyl]methyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42796629
1-methyl-4-(3-phenylmethoxyphenyl)-6-(2-piperidin-1-ylethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42789230
(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-(1-benzylpiperidin-4-yl)-1-methyl-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 4119080
(4S)-4-(3-methoxyphenyl)-1-methyl-6-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7297409
6-[(3-methoxyphenyl)methyl]-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46275087
1-methyl-6-(3-morpholin-4-ylpropyl)-4-(3-phenylmethoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3456496
N-(2-methoxyethyl)-2-[(4S)-1-methyl-2,5-dioxo-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]acetamide
CID 93135171
(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
(4S)-4-(4-fluorophenyl)-1-methyl-6-(pyridin-3-ylmethyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7123983

Frequently Asked Questions

What is the IUPAC name of (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7202205) is (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cccc([C@@H]2NC(=O)N(C)C3=C2C(=O)N(Cc2ccccc2)C3)c1.
What is the InChIKey of (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is DSDCAPUXUBJSFN-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21N3O3/c1-23-17-13-24(12-14-7-4-3-5-8-14)20(25)18(17)19(22-21(23)26)15-9-6-10-16(11-15)27-2/h3-11,19H,12-13H2,1-2H3,(H,22,26)/t19-/m0/s1.
What are the key properties of (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-benzyl-4-(3-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7202205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).