1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

C18H16F3N3O2 — CID 71563050

IUPAC1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H16F3N3O2/c1-22-13(9-6-11-4-7-12(8-5-11)18(19,20)21)10-14-15(22)16(25)24(3)17(26)23(14)2/h4-10H,1-3H3/b9-6+
InChIKeyYAFKHDVBTUJQFW-RMKNXTFCSA-N
MW363.34 g/mol
LogP2.76
Rot. Bonds2

About 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (PubChem CID 71563050) has the molecular formula C18H16F3N3O2 and a molecular weight of 363.34 g/mol. Its IUPAC name is 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
PubChem CID71563050
Molecular FormulaC18H16F3N3O2
Molecular Weight363.34 g/mol
Exact Mass363.12
IUPAC Name1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2c(cc(/C=C/c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O
InChIInChI=1S/C18H16F3N3O2/c1-22-13(9-6-11-4-7-12(8-5-11)18(19,20)21)10-14-15(22)16(25)24(3)17(26)23(14)2/h4-10H,1-3H3/b9-6+
InChIKeyYAFKHDVBTUJQFW-RMKNXTFCSA-N
XLogP2.76
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.34
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione (CID 71563050) is 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is Cn1c(=O)c2c(cc(/C=C/c3ccc(C(F)(F)F)cc3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
The InChIKey is YAFKHDVBTUJQFW-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H16F3N3O2/c1-22-13(9-6-11-4-7-12(8-5-11)18(19,20)21)10-14-15(22)16(25)24(3)17(26)23(14)2/h4-10H,1-3H3/b9-6+.
What are the key properties of 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione?
1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione has a molecular weight of 363.34 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-trimethyl-6-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 71563050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).