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

C17H21N3O3 — CID 42547761

IUPAC(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1
InChIInChI=1S/C17H21N3O3/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)11-4-6-12(23-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyUDAUBKMECPUEEL-HNNXBMFYSA-N
MW315.37 g/mol
LogP1.80
Rot. Bonds4

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

(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42547761) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42547761
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1
InChIInChI=1S/C17H21N3O3/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)11-4-6-12(23-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1
InChIKeyUDAUBKMECPUEEL-HNNXBMFYSA-N
XLogP1.80
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547765
(4R)-4-(4-methoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014581
4-(4-ethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955749
4-(4-methylphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955737
6-(2-methylpropyl)-4-phenyl-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 17460697
4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580737
(4R)-4-(3,4-dimethoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547889
(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-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 41014590
(4R)-4-(4-ethoxyphenyl)-6-(3-methylbutyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 40854163
(4S)-6-[2-(4-methoxyphenyl)ethyl]-4-(4-methylsulfanylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42548311
6-[(4-methoxyphenyl)methyl]-4-(4-propoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42944980

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42547761) is (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1ccc([C@@H]2NC(=O)NC3=C2C(=O)N(CC(C)C)C3)cc1.
What is the InChIKey of (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is UDAUBKMECPUEEL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10(2)8-20-9-13-14(16(20)21)15(19-17(22)18-13)11-4-6-12(23-3)7-5-11/h4-7,10,15H,8-9H2,1-3H3,(H2,18,19,22)/t15-/m0/s1.
What are the key properties of (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 315.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(4-methoxyphenyl)-6-(2-methylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42547761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).