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

C23H25N3O5 — CID 42956174

IUPAC6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C23H25N3O5/c1-29-17-11-15(12-18(30-2)21(17)31-3)20-19-16(24-23(28)25-20)13-26(22(19)27)10-9-14-7-5-4-6-8-14/h4-8,11-12,20H,9-10,13H2,1-3H3,(H2,24,25,28)
InChIKeyKHNDMDDGTCHKRY-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.41
Rot. Bonds7

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

6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42956174) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42956174
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCOc1cc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc(OC)c1OC
InChIInChI=1S/C23H25N3O5/c1-29-17-11-15(12-18(30-2)21(17)31-3)20-19-16(24-23(28)25-20)13-26(22(19)27)10-9-14-7-5-4-6-8-14/h4-8,11-12,20H,9-10,13H2,1-3H3,(H2,24,25,28)
InChIKeyKHNDMDDGTCHKRY-UHFFFAOYSA-N
XLogP2.41
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42956174) is 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is COc1cc(C2NC(=O)NC3=C2C(=O)N(CCc2ccccc2)C3)cc(OC)c1OC.
What is the InChIKey of 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is KHNDMDDGTCHKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-29-17-11-15(12-18(30-2)21(17)31-3)20-19-16(24-23(28)25-20)13-26(22(19)27)10-9-14-7-5-4-6-8-14/h4-8,11-12,20H,9-10,13H2,1-3H3,(H2,24,25,28).
What are the key properties of 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 423.47 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-phenylethyl)-4-(3,4,5-trimethoxyphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42956174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).