4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

C12H10BrF3N4 — CID 106771029

IUPAC4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCc2cccc(Br)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N4/c13-8-3-1-2-7(4-8)6-18-10-5-9(17)19-11(20-10)12(14,15)16/h1-5H,6H2,(H3,17,18,19,20)
InChIKeyDEJWHMKUXWJFOP-UHFFFAOYSA-N
MW347.14 g/mol
LogP3.45
Rot. Bonds3

About 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine

4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (PubChem CID 106771029) has the molecular formula C12H10BrF3N4 and a molecular weight of 347.14 g/mol. Its IUPAC name is 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
PubChem CID106771029
Molecular FormulaC12H10BrF3N4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
SMILESNc1cc(NCc2cccc(Br)c2)nc(C(F)(F)F)n1
InChIInChI=1S/C12H10BrF3N4/c13-8-3-1-2-7(4-8)6-18-10-5-9(17)19-11(20-10)12(14,15)16/h1-5H,6H2,(H3,17,18,19,20)
InChIKeyDEJWHMKUXWJFOP-UHFFFAOYSA-N
XLogP3.45
TPSA63.83 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 ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(3-chlorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771771
3-[[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 106771724
4-N-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770439
N-[(3-bromophenyl)methyl]-2-tert-butyl-6-hydrazinylpyrimidin-4-amine
CID 80963952
4-N-[(2-fluorophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770518
4-N-[(3-bromophenyl)methyl]-4-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771045
4-N-[(3-bromophenyl)methyl]-6-methylpyrimidine-2,4-diamine
CID 78983069
4-N-(1,2-oxazol-5-ylmethyl)-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106424494
6-bromo-N-[(3-bromophenyl)methyl]pyridin-2-amine
CID 63961950
2-ethyl-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-4,6-diamine
CID 80939664
4-N-[(1-methylpyrazol-3-yl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106772704
N-[(3-chlorophenyl)methyl]-6-methyl-2-(trifluoromethyl)pyrimidin-4-amine
CID 139809030

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine (CID 106771029) is 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is Nc1cc(NCc2cccc(Br)c2)nc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
The InChIKey is DEJWHMKUXWJFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N4/c13-8-3-1-2-7(4-8)6-18-10-5-9(17)19-11(20-10)12(14,15)16/h1-5H,6H2,(H3,17,18,19,20).
What are the key properties of 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine?
4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine has a molecular weight of 347.14 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-bromophenyl)methyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 106771029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).