6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

C17H15ClF3N3O3 — CID 71561483

IUPAC6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C17H15ClF3N3O3/c1-22-12-7-13(23(2)14(12)15(25)24(3)16(22)26)27-8-9-4-5-11(18)10(6-9)17(19,20)21/h4-7H,8H2,1-3H3
InChIKeyTXKXESVRMJEVTR-UHFFFAOYSA-N
MW401.77 g/mol
LogP2.83
Rot. Bonds3

About 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione

6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71561483) has the molecular formula C17H15ClF3N3O3 and a molecular weight of 401.77 g/mol. Its IUPAC name is 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71561483
Molecular FormulaC17H15ClF3N3O3
Molecular Weight401.77 g/mol
Exact Mass401.08
IUPAC Name6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O
InChIInChI=1S/C17H15ClF3N3O3/c1-22-12-7-13(23(2)14(12)15(25)24(3)16(22)26)27-8-9-4-5-11(18)10(6-9)17(19,20)21/h4-7H,8H2,1-3H3
InChIKeyTXKXESVRMJEVTR-UHFFFAOYSA-N
XLogP2.83
TPSA58.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.77
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71561483) is 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(OCc3ccc(Cl)c(C(F)(F)F)c3)n2C)n(C)c1=O.
What is the InChIKey of 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is TXKXESVRMJEVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O3/c1-22-12-7-13(23(2)14(12)15(25)24(3)16(22)26)27-8-9-4-5-11(18)10(6-9)17(19,20)21/h4-7H,8H2,1-3H3.
What are the key properties of 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione?
6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 401.77 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-chloro-3-(trifluoromethyl)phenyl]methoxy]-1,3,5-trimethylpyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71561483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).