5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

C12H10BrF3N4O — CID 80728679

IUPAC5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H10BrF3N4O/c1-17-11-18-6-9(13)10(20-11)19-7-3-2-4-8(5-7)21-12(14,15)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyHJQDBVRXWRNJCE-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.92
Rot. Bonds4

About 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine

5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (PubChem CID 80728679) has the molecular formula C12H10BrF3N4O and a molecular weight of 363.14 g/mol. Its IUPAC name is 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
PubChem CID80728679
Molecular FormulaC12H10BrF3N4O
Molecular Weight363.14 g/mol
Exact Mass362.00
IUPAC Name5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(Nc2cccc(OC(F)(F)F)c2)n1
InChIInChI=1S/C12H10BrF3N4O/c1-17-11-18-6-9(13)10(20-11)19-7-3-2-4-8(5-7)21-12(14,15)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyHJQDBVRXWRNJCE-UHFFFAOYSA-N
XLogP3.92
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine (CID 80728679) is 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is CNc1ncc(Br)c(Nc2cccc(OC(F)(F)F)c2)n1.
What is the InChIKey of 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
The InChIKey is HJQDBVRXWRNJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4O/c1-17-11-18-6-9(13)10(20-11)19-7-3-2-4-8(5-7)21-12(14,15)16/h2-6H,1H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine?
5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine has a molecular weight of 363.14 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-methyl-4-N-[3-(trifluoromethoxy)phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80728679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).