4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine

C12H10BrF3N4 — CID 80840874

IUPAC4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF3N4/c1-6-5-18-11(17)20-10(6)19-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H3,17,18,19,20)
InChIKeyVFBCIXJMVZUUMY-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.89
Rot. Bonds2

About 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine

4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 80840874) 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]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
PubChem CID80840874
Molecular FormulaC12H10BrF3N4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
SMILESCc1cnc(N)nc1Nc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H10BrF3N4/c1-6-5-18-11(17)20-10(6)19-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H3,17,18,19,20)
InChIKeyVFBCIXJMVZUUMY-UHFFFAOYSA-N
XLogP3.89
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[4-fluoro-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80797339
4-N-(3-bromo-4-iodophenyl)-5-methylpyrimidine-2,4-diamine
CID 114262803
5-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 80762862
4-N-(3-fluoro-5-methylphenyl)-5-methylpyrimidine-2,4-diamine
CID 80851369
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80909095
2-N-[4-bromo-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 116796985
4-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methylpyrimidine-2,4-diamine
CID 80768905
4-N-(3,4-diethoxyphenyl)-5-methylpyrimidine-2,4-diamine
CID 80769404
5-bromo-4-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 80762038
N-(4-bromo-3-methylphenyl)-2-chloro-5-methylpyrimidin-4-amine
CID 79075424
N-[4-bromo-3-(trifluoromethyl)phenyl]-6-hydrazinylpyrazin-2-amine
CID 80915262
2-N-[3,4-bis(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine
CID 141275118

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine (CID 80840874) is 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine is Cc1cnc(N)nc1Nc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
The InChIKey is VFBCIXJMVZUUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4/c1-6-5-18-11(17)20-10(6)19-7-2-3-9(13)8(4-7)12(14,15)16/h2-5H,1H3,(H3,17,18,19,20).
What are the key properties of 4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine?
4-N-[4-bromo-3-(trifluoromethyl)phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 347.14 g/mol, XLogP of 3.89, 2 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]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80840874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).