(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione

C21H26N4O3 — CID 93134701

IUPAC(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)N2CCCC2)C3)c1
InChIInChI=1S/C21H26N4O3/c1-13-7-6-8-15(11-13)18-17-16(23(3)21(28)22-18)12-25(20(17)27)14(2)19(26)24-9-4-5-10-24/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3,(H,22,28)/t14-,18+/m0/s1
InChIKeyKVMZKNPDYAAXMY-KBXCAEBGSA-N
MW382.46 g/mol
LogP1.80
Rot. Bonds3

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

(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 93134701) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID93134701
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)N2CCCC2)C3)c1
InChIInChI=1S/C21H26N4O3/c1-13-7-6-8-15(11-13)18-17-16(23(3)21(28)22-18)12-25(20(17)27)14(2)19(26)24-9-4-5-10-24/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3,(H,22,28)/t14-,18+/m0/s1
InChIKeyKVMZKNPDYAAXMY-KBXCAEBGSA-N
XLogP1.80
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-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
(2S)-N-(furan-2-ylmethyl)-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]propanamide
CID 93134698
(4S)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98291921
(2R)-N-(4-fluorophenyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 93134716
(4R)-1-methyl-6-[(2S)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292503
(4R)-1-methyl-6-[(2R)-1-oxo-3-phenyl-1-piperidin-1-ylpropan-2-yl]-4-(3-phenoxyphenyl)-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 98292505
(2S)-N-(furan-2-ylmethyl)-4-methyl-2-[(4S)-1-methyl-4-(3-methylphenyl)-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]pentanamide
CID 93134710
(4S)-1-methyl-4-phenyl-6-[(1R)-1-phenylethyl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7144798
2-[4-(2-chlorophenyl)-1-methyl-2,5-dioxo-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl]-N-(4-methylphenyl)propanamide
CID 46075707
4-methyl-2-(1-methyl-2,5-dioxo-4-phenyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-(2-methylpropyl)pentanamide
CID 42818648
(4S)-6-[(2R)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]-4-(3-phenoxyphenyl)-1-prop-2-enyl-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione
CID 93135252

Frequently Asked Questions

What is the IUPAC name of (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione (CID 93134701) is (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1cccc([C@H]2NC(=O)N(C)C3=C2C(=O)N([C@@H](C)C(=O)N2CCCC2)C3)c1.
What is the InChIKey of (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KVMZKNPDYAAXMY-KBXCAEBGSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-13-7-6-8-15(11-13)18-17-16(23(3)21(28)22-18)12-25(20(17)27)14(2)19(26)24-9-4-5-10-24/h6-8,11,14,18H,4-5,9-10,12H2,1-3H3,(H,22,28)/t14-,18+/m0/s1.
What are the key properties of (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 382.46 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-methyl-4-(3-methylphenyl)-6-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]-4,7-dihydro-3H-pyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 93134701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).