4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine

C12H10BrF3N4 — CID 80842036

IUPAC4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H10BrF3N4/c1-17-10-5-11(19-6-18-10)20-7-2-3-9(13)8(4-7)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyDWZPGCXRVWPIHS-UHFFFAOYSA-N
MW347.14 g/mol
LogP4.04
Rot. Bonds3

About 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine

4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine (PubChem CID 80842036) has the molecular formula C12H10BrF3N4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
PubChem CID80842036
Molecular FormulaC12H10BrF3N4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)ncn1
InChIInChI=1S/C12H10BrF3N4/c1-17-10-5-11(19-6-18-10)20-7-2-3-9(13)8(4-7)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20)
InChIKeyDWZPGCXRVWPIHS-UHFFFAOYSA-N
XLogP4.04
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrazine-2,6-diamine
CID 80840633
4-N-(4-bromo-3-chlorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 107617790
4-N-(4-bromo-3-methoxyphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 82861687
5-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-N-methylpyridine-3,5-diamine
CID 104534939
4-N-tert-butyl-6-N-[4-chloro-3-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 112863845
6-N-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
CID 80763069
2-[4-bromo-3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 64855140
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80909095
4-N-(3-fluoro-4-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80762428
4-N-(4-fluoro-3-methylphenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80825736
4-N-(3-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
CID 80760392
N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrazin-2-amine
CID 80915262

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine (CID 80842036) is 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine is CNc1cc(Nc2ccc(Br)c(C(F)(F)F)c2)ncn1.
What is the InChIKey of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is DWZPGCXRVWPIHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4/c1-17-10-5-11(19-6-18-10)20-7-2-3-9(13)8(4-7)12(14,15)16/h2-6H,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine?
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 347.14 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 80842036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).