5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

C25H23ClF3N3O4 — CID 118863780

IUPAC5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C25H23ClF3N3O4/c1-15-20(17-5-3-6-19(13-17)36-25(27,28)29)32(14-16-7-9-18(26)10-8-16)22-21(15)30(2)24(35)31(23(22)34)11-4-12-33/h3,5-10,13,33H,4,11-12,14H2,1-2H3
InChIKeyDJJADLIMBRTOTB-UHFFFAOYSA-N
MW521.92 g/mol
LogP4.46
Rot. Bonds7

About 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863780) has the molecular formula C25H23ClF3N3O4 and a molecular weight of 521.92 g/mol. Its IUPAC name is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863780
Molecular FormulaC25H23ClF3N3O4
Molecular Weight521.92 g/mol
Exact Mass521.13
IUPAC Name5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C25H23ClF3N3O4/c1-15-20(17-5-3-6-19(13-17)36-25(27,28)29)32(14-16-7-9-18(26)10-8-16)22-21(15)30(2)24(35)31(23(22)34)11-4-12-33/h3,5-10,13,33H,4,11-12,14H2,1-2H3
InChIKeyDJJADLIMBRTOTB-UHFFFAOYSA-N
XLogP4.46
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.92
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863780) is 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1c(-c2cccc(OC(F)(F)F)c2)n(Cc2ccc(Cl)cc2)c2c(=O)n(CCCO)c(=O)n(C)c12.
What is the InChIKey of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is DJJADLIMBRTOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4/c1-15-20(17-5-3-6-19(13-17)36-25(27,28)29)32(14-16-7-9-18(26)10-8-16)22-21(15)30(2)24(35)31(23(22)34)11-4-12-33/h3,5-10,13,33H,4,11-12,14H2,1-2H3.
What are the key properties of 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 521.92 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorophenyl)methyl]-3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).