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

C24H27N3O3 — CID 7360505

IUPAC(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N([C@H](C)CCc1ccccc1)C2
InChIInChI=1S/C24H27N3O3/c1-16(13-14-17-9-5-4-6-10-17)27-15-19-21(23(27)28)22(25-24(29)26(19)2)18-11-7-8-12-20(18)30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,29)/t16-,22+/m1/s1
InChIKeyFEMNCUILUORDAG-ZHRRBRCNSA-N
MW405.50 g/mol
LogP3.51
Rot. Bonds6

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

(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 7360505) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID7360505
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N([C@H](C)CCc1ccccc1)C2
InChIInChI=1S/C24H27N3O3/c1-16(13-14-17-9-5-4-6-10-17)27-15-19-21(23(27)28)22(25-24(29)26(19)2)18-11-7-8-12-20(18)30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,29)/t16-,22+/m1/s1
InChIKeyFEMNCUILUORDAG-ZHRRBRCNSA-N
XLogP3.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione with MolForge

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Related Compounds

4-(2-methoxyphenyl)-1-methyl-6-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46075735
(4R)-4-(2-methoxyphenyl)-1-methyl-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004899
(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-6-(3-methylbutyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7396252
(4S)-6-cyclohexyl-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7256765
6-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46168382
(4R)-4-(2-methoxyphenyl)-1-methyl-6-(4-methylphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7328046
2-[(4R)-4-(2,3-dimethoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(2-phenylethyl)acetamide
CID 93004696
(2R)-N-benzyl-2-[(4S)-4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93004822
6-(2-bicyclo[2.2.1]heptanyl)-4-(2-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 3985618
3-[(4S)-4-(2-methoxyphenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 93004908
(4R)-6-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)-1-methyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7112372
(4S)-4-(2-methoxyphenyl)-1-methyl-6-(3-oxo-3-piperidin-1-ylpropyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93004910

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 7360505) is (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccccc1[C@@H]1NC(=O)N(C)C2=C1C(=O)N([C@H](C)CCc1ccccc1)C2.
What is the InChIKey of (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is FEMNCUILUORDAG-ZHRRBRCNSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-16(13-14-17-9-5-4-6-10-17)27-15-19-21(23(27)28)22(25-24(29)26(19)2)18-11-7-8-12-20(18)30-3/h4-12,16,22H,13-15H2,1-3H3,(H,25,29)/t16-,22+/m1/s1.
What are the key properties of (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 405.50 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-methoxyphenyl)-1-methyl-6-[(2R)-4-phenylbutan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 7360505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).