4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine

C12H10BrF3N4O — CID 103193719

IUPAC4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N4O/c1-6-5-18-11(17)20-10(6)19-8-3-2-7(13)4-9(8)21-12(14,15)16/h2-5H,1H3,(H3,17,18,19,20)
InChIKeyKXFFEZWCTZKDBH-UHFFFAOYSA-N
MW363.14 g/mol
LogP3.77
Rot. Bonds3

About 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 103193719) has the molecular formula C12H10BrF3N4O and a molecular weight of 363.14 g/mol. Its IUPAC name is 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID103193719
Molecular FormulaC12H10BrF3N4O
Molecular Weight363.14 g/mol
Exact Mass362.00
IUPAC Name4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C12H10BrF3N4O/c1-6-5-18-11(17)20-10(6)19-8-3-2-7(13)4-9(8)21-12(14,15)16/h2-5H,1H3,(H3,17,18,19,20)
InChIKeyKXFFEZWCTZKDBH-UHFFFAOYSA-N
XLogP3.77
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methylpyridine-2,3-diamine
CID 103192737
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-methylpyrimidine-2,4-diamine
CID 103193728
2-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
CID 103192731
1-N-[4-bromo-2-(trifluoromethoxy)phenyl]-4-methylbenzene-1,2-diamine
CID 103192723
5-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 103193595
3-bromo-N-[4-bromo-2-(trifluoromethoxy)phenyl]pyridin-2-amine
CID 103193591
5-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80762862
N-[4-bromo-2-(trifluoromethoxy)phenyl]-4,6-dichloro-1,3,5-triazin-2-amine
CID 103193533
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-6-N-methylpyrimidine-4,6-diamine
CID 103193720
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 80840874
N-[4-bromo-2-(trifluoromethoxy)phenyl]-1-ethyl-4-methylimidazol-2-amine
CID 106583303
4-N-(2-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80755372

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine (CID 103193719) is 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1Nc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is KXFFEZWCTZKDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4O/c1-6-5-18-11(17)20-10(6)19-8-3-2-7(13)4-9(8)21-12(14,15)16/h2-5H,1H3,(H3,17,18,19,20).
What are the key properties of 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 363.14 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-bromo-2-(trifluoromethoxy)phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 103193719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).