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

C20H18FN3O2 — CID 42943536

IUPAC6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc(C2NC(=O)NC3=C2C(=O)N(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C20H18FN3O2/c1-12-3-2-4-14(9-12)18-17-16(22-20(26)23-18)11-24(19(17)25)10-13-5-7-15(21)8-6-13/h2-9,18H,10-11H2,1H3,(H2,22,23,26)
InChIKeyGTXROGGYBCEKBF-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.78
Rot. Bonds3

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

6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (PubChem CID 42943536) has the molecular formula C20H18FN3O2 and a molecular weight of 351.38 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
PubChem CID42943536
Molecular FormulaC20H18FN3O2
Molecular Weight351.38 g/mol
Exact Mass351.14
IUPAC Name6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione
SMILESCc1cccc(C2NC(=O)NC3=C2C(=O)N(Cc2ccc(F)cc2)C3)c1
InChIInChI=1S/C20H18FN3O2/c1-12-3-2-4-14(9-12)18-17-16(22-20(26)23-18)11-24(19(17)25)10-13-5-7-15(21)8-6-13/h2-9,18H,10-11H2,1H3,(H2,22,23,26)
InChIKeyGTXROGGYBCEKBF-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The IUPAC name of 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione (CID 42943536) is 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione.
What is the SMILES notation for 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The canonical SMILES for 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is Cc1cccc(C2NC(=O)NC3=C2C(=O)N(Cc2ccc(F)cc2)C3)c1.
What is the InChIKey of 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
The InChIKey is GTXROGGYBCEKBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2/c1-12-3-2-4-14(9-12)18-17-16(22-20(26)23-18)11-24(19(17)25)10-13-5-7-15(21)8-6-13/h2-9,18H,10-11H2,1H3,(H2,22,23,26).
What are the key properties of 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione?
6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione has a molecular weight of 351.38 g/mol, XLogP of 2.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methyl]-4-(3-methylphenyl)-1,3,4,7-tetrahydropyrrolo[3,4-d]pyrimidine-2,5-dione is sourced from PubChem (CID 42943536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).