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

C21H21N3O2 — CID 16874690

IUPAC4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C21H21N3O2/c1-14-7-5-6-10-16(14)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-15-8-3-2-4-9-15/h2-10,19H,11-13H2,1H3,(H2,22,23,26)
InChIKeySMJDHWGYYDNAOF-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.69
Rot. Bonds4

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

4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 16874690) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID16874690
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2
InChIInChI=1S/C21H21N3O2/c1-14-7-5-6-10-16(14)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-15-8-3-2-4-9-15/h2-10,19H,11-13H2,1H3,(H2,22,23,26)
InChIKeySMJDHWGYYDNAOF-UHFFFAOYSA-N
XLogP2.69
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 16874690) is 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1ccccc1C1NC(=O)NC2=C1C(=O)N(CCc1ccccc1)C2.
What is the InChIKey of 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is SMJDHWGYYDNAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-14-7-5-6-10-16(14)19-18-17(22-21(26)23-19)13-24(20(18)25)12-11-15-8-3-2-4-9-15/h2-10,19H,11-13H2,1H3,(H2,22,23,26).
What are the key properties of 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 347.42 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenyl)-6-(2-phenylethyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 16874690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).