5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

C25H24ClF2N3O4 — CID 159509553

About 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 159509553) has the molecular formula C25H24ClF2N3O4 and a molecular weight of 503.93 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
• PubChem CID: 159509553
• Molecular Formula: C25H24ClF2N3O4
• Molecular Weight: 503.93 g/mol
• Exact Mass: 503.14
• IUPAC Name: 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione
• SMILES: Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1
• InChI: InChI=1S/C25H24ClF2N3O4/c1-25(27,28)35-19-6-3-5-17(13-19)20-14-21-22(31(20)15-16-7-9-18(26)10-8-16)23(33)30(11-4-12-32)24(34)29(21)2/h3,5-10,13-14,32H,4,11-12,15H2,1-2H3
• InChIKey: SBQQVGCHGZEVEJ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 78.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.93
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The IUPAC name of 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 159509553) is 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The canonical SMILES for 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)n(CCCO)c(=O)c2c1cc(-c1cccc(OC(C)(F)F)c1)n2Cc1ccc(Cl)cc1.

What is the InChIKey of 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

The InChIKey is SBQQVGCHGZEVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF2N3O4/c1-25(27,28)35-19-6-3-5-17(13-19)20-14-21-22(31(20)15-16-7-9-18(26)10-8-16)23(33)30(11-4-12-32)24(34)29(21)2/h3,5-10,13-14,32H,4,11-12,15H2,1-2H3.

What are the key properties of 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione?

5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 503.93 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorophenyl)methyl]-6-[3-(1,1-difluoroethoxy)phenyl]-3-(3-hydroxypropyl)-1-methylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 159509553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).