6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine

C15H13BrF3N3 — CID 141376860

IUPAC6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine
SMILESCn1c(Br)c(-c2ccccc2)c2c1=NCN(CC(F)(F)F)C=2
InChIInChI=1S/C15H13BrF3N3/c1-21-13(16)12(10-5-3-2-4-6-10)11-7-22(8-15(17,18)19)9-20-14(11)21/h2-7H,8-9H2,1H3
InChIKeyIYKHUASKMFCUCV-UHFFFAOYSA-N
MW372.19 g/mol
LogP2.65
Rot. Bonds2

About 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine

6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine (PubChem CID 141376860) has the molecular formula C15H13BrF3N3 and a molecular weight of 372.19 g/mol. Its IUPAC name is 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine
PubChem CID141376860
Molecular FormulaC15H13BrF3N3
Molecular Weight372.19 g/mol
Exact Mass371.02
IUPAC Name6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine
SMILESCn1c(Br)c(-c2ccccc2)c2c1=NCN(CC(F)(F)F)C=2
InChIInChI=1S/C15H13BrF3N3/c1-21-13(16)12(10-5-3-2-4-6-10)11-7-22(8-15(17,18)19)9-20-14(11)21/h2-7H,8-9H2,1H3
InChIKeyIYKHUASKMFCUCV-UHFFFAOYSA-N
XLogP2.65
TPSA20.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Benzyl-8-(trifluoromethyl)-2,3-dihydroimidazo[1,2-a]pyridine
CID 70991679
7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine
CID 141376857
ethane;1-methyl-2-phenyl-5-(trifluoromethyl)-4H-pyrimidine
CID 142001730
1-methyl-2-phenyl-5-(trifluoromethyl)-4H-pyrimidine
CID 142001731
4-Methyl-8-phenylimidazo[1,2-a]pyridin-4-ium
CID 67181975

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine (CID 141376860) is 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine is Cn1c(Br)c(-c2ccccc2)c2c1=NCN(CC(F)(F)F)C=2.
What is the InChIKey of 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is IYKHUASKMFCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3N3/c1-21-13(16)12(10-5-3-2-4-6-10)11-7-22(8-15(17,18)19)9-20-14(11)21/h2-7H,8-9H2,1H3.
What are the key properties of 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine?
6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 372.19 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-methyl-5-phenyl-3-(2,2,2-trifluoroethyl)-2H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 141376860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).