(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

C21H21N3O3 — CID 41014590

IUPAC(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C21H21N3O3/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyTVOCUZPGYPUSCX-LJQANCHMSA-N
MW363.42 g/mol
LogP2.39
Rot. Bonds5

About (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione

(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 41014590) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID41014590
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1
InChIInChI=1S/C21H21N3O3/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26)/t19-/m1/s1
InChIKeyTVOCUZPGYPUSCX-LJQANCHMSA-N
XLogP2.39
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S)-6-[2-(4-methoxyphenyl)ethyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548311
(4R)-4-(4-fluorophenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813751
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42956174
4-(4-methylsulfanylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16874716
(4R)-4-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methyl]-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387770
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
(4S)-4-(4-chlorophenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40813720
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547761
(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765
6-[(3-methoxyphenyl)methyl]-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 46275087
(4S)-6-(3-methylbutyl)-4-(4-phenylmethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014632

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 41014590) is (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc([C@H]2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc1.
What is the InChIKey of (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is TVOCUZPGYPUSCX-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-27-16-9-7-15(8-10-16)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-14-5-3-2-4-6-14/h2-10,19H,11-13H2,1H3,(H2,22,23,26)/t19-/m1/s1.
What are the key properties of (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 363.42 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-methoxyphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 41014590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).