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

C18H18F3N3O4 — CID 118871742

IUPAC3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(-c2cccc(OC(F)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H18F3N3O4/c1-22-13(11-5-3-6-12(9-11)28-18(19,20)21)10-14-15(22)16(26)24(7-4-8-25)17(27)23(14)2/h3,5-6,9-10,25H,4,7-8H2,1-2H3
InChIKeyVAPSWGMDVNYRIY-UHFFFAOYSA-N
MW397.35 g/mol
LogP1.99
Rot. Bonds5

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

3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118871742) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118871742
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(-c2cccc(OC(F)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C18H18F3N3O4/c1-22-13(11-5-3-6-12(9-11)28-18(19,20)21)10-14-15(22)16(26)24(7-4-8-25)17(27)23(14)2/h3,5-6,9-10,25H,4,7-8H2,1-2H3
InChIKeyVAPSWGMDVNYRIY-UHFFFAOYSA-N
XLogP1.99
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118871742) is 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(-c2cccc(OC(F)(F)F)c2)cc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is VAPSWGMDVNYRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-22-13(11-5-3-6-12(9-11)28-18(19,20)21)10-14-15(22)16(26)24(7-4-8-25)17(27)23(14)2/h3,5-6,9-10,25H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 397.35 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1,5-dimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118871742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).