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

C18H18F3N3O4 — CID 118871740

IUPAC3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C18H18F3N3O4/c1-10-13(11-5-3-6-12(9-11)28-18(19,20)21)22-14-15(10)23(2)17(27)24(16(14)26)7-4-8-25/h3,5-6,9,22,25H,4,7-8H2,1-2H3
InChIKeyKKSJHWFRIAXECD-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.28
Rot. Bonds5

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

3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 118871740) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID118871740
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCc1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(=O)n(CCCO)c(=O)n(C)c12
InChIInChI=1S/C18H18F3N3O4/c1-10-13(11-5-3-6-12(9-11)28-18(19,20)21)22-14-15(10)23(2)17(27)24(16(14)26)7-4-8-25/h3,5-6,9,22,25H,4,7-8H2,1-2H3
InChIKeyKKSJHWFRIAXECD-UHFFFAOYSA-N
XLogP2.28
TPSA89.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 118871740) is 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is Cc1c(-c2cccc(OC(F)(F)F)c2)[nH]c2c(=O)n(CCCO)c(=O)n(C)c12.
What is the InChIKey of 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is KKSJHWFRIAXECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c1-10-13(11-5-3-6-12(9-11)28-18(19,20)21)22-14-15(10)23(2)17(27)24(16(14)26)7-4-8-25/h3,5-6,9,22,25H,4,7-8H2,1-2H3.
What are the key properties of 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione?
3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 397.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-1,7-dimethyl-6-[3-(trifluoromethoxy)phenyl]-5H-pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118871740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).