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

C19H25N3O6 — CID 42099483

IUPAC(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOCCCN1CC2=C(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)NC(=O)N2
InChIInChI=1S/C19H25N3O6/c1-25-7-5-6-22-10-12-15(18(22)23)16(21-19(24)20-12)11-8-13(26-2)17(28-4)14(9-11)27-3/h8-9,16H,5-7,10H2,1-4H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyYOFPBINTIZLEMC-INIZCTEOSA-N
MW391.42 g/mol
LogP1.20
Rot. Bonds8

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

(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42099483) has the molecular formula C19H25N3O6 and a molecular weight of 391.42 g/mol. Its IUPAC name is (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42099483
Molecular FormulaC19H25N3O6
Molecular Weight391.42 g/mol
Exact Mass391.17
IUPAC Name(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOCCCN1CC2=C(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)NC(=O)N2
InChIInChI=1S/C19H25N3O6/c1-25-7-5-6-22-10-12-15(18(22)23)16(21-19(24)20-12)11-8-13(26-2)17(28-4)14(9-11)27-3/h8-9,16H,5-7,10H2,1-4H3,(H2,20,21,24)/t16-/m0/s1
InChIKeyYOFPBINTIZLEMC-INIZCTEOSA-N
XLogP1.20
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(4R)-6-(3-hydroxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51696172
(4S)-6-methyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 7387802
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42956174
(4R)-6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547923
6-benzyl-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 18580741
(4S)-6-[[(2R)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547914
(4R)-6-[[(2S)-oxolan-2-yl]methyl]-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42547909
(4S)-6-(3-methoxypropyl)-4-(2-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099431
(4R)-4-(3,4-dimethoxyphenyl)-6-(3-phenylpropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 42099481
4-(4-fluorophenyl)-6-(2-methoxyethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16676079
(4S)-6-(2-hydroxyethyl)-4-(4-hydroxy-3-methoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 51492585
4-(4-chlorophenyl)-6-(3-ethoxypropyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
CID 16955729

Frequently Asked Questions

What is the IUPAC name of (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42099483) is (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COCCCN1CC2=C(C1=O)[C@H](c1cc(OC)c(OC)c(OC)c1)NC(=O)N2.
What is the InChIKey of (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is YOFPBINTIZLEMC-INIZCTEOSA-N. The full InChI is InChI=1S/C19H25N3O6/c1-25-7-5-6-22-10-12-15(18(22)23)16(21-19(24)20-12)11-8-13(26-2)17(28-4)14(9-11)27-3/h8-9,16H,5-7,10H2,1-4H3,(H2,20,21,24)/t16-/m0/s1.
What are the key properties of (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
(4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 391.42 g/mol, XLogP of 1.20, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42099483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).