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

C19H20F3N3O4 — CID 118863776

IUPAC3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)n(C)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C19H20F3N3O4/c1-11-14(12-6-4-7-13(10-12)29-19(20,21)22)23(2)16-15(11)24(3)18(28)25(17(16)27)8-5-9-26/h4,6-7,10,26H,5,8-9H2,1-3H3
InChIKeyXVFFEZVCXDVKGK-UHFFFAOYSA-N
MW411.38 g/mol
LogP2.30
Rot. Bonds5

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

3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118863776) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118863776
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Name3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)n(C)c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C19H20F3N3O4/c1-11-14(12-6-4-7-13(10-12)29-19(20,21)22)23(2)16-15(11)24(3)18(28)25(17(16)27)8-5-9-26/h4,6-7,10,26H,5,8-9H2,1-3H3
InChIKeyXVFFEZVCXDVKGK-UHFFFAOYSA-N
XLogP2.30
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(3-hydroxypropyl)-1,5,7-trimethyl-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)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118863776) is 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1c(-c2cccc(OC(F)(F)F)c2)n(C)c2c(=O)n(CCCO)c(=O)n(C)c12.
What is the InChIKey of 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is XVFFEZVCXDVKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-11-14(12-6-4-7-13(10-12)29-19(20,21)22)23(2)16-15(11)24(3)18(28)25(17(16)27)8-5-9-26/h4,6-7,10,26H,5,8-9H2,1-3H3.
What are the key properties of 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 411.38 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1,5,7-trimethyl-6-[3-(trifluoromethoxy)phenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118863776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).