4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H9BrF4N4 — CID 114565780

IUPAC4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(F)c(Br)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9BrF4N4/c1-18-11-20-9(12(15,16)17)5-10(21-11)19-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,18,19,20,21)
InChIKeyQKELNAWOXBCCIN-UHFFFAOYSA-N
MW365.13 g/mol
LogP4.18
Rot. Bonds3

About 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565780) has the molecular formula C12H9BrF4N4 and a molecular weight of 365.13 g/mol. Its IUPAC name is 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565780
Molecular FormulaC12H9BrF4N4
Molecular Weight365.13 g/mol
Exact Mass363.99
IUPAC Name4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccc(F)c(Br)c2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H9BrF4N4/c1-18-11-20-9(12(15,16)17)5-10(21-11)19-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,18,19,20,21)
InChIKeyQKELNAWOXBCCIN-UHFFFAOYSA-N
XLogP4.18
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565780) is 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(Nc2ccc(F)c(Br)c2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is QKELNAWOXBCCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N4/c1-18-11-20-9(12(15,16)17)5-10(21-11)19-6-2-3-8(14)7(13)4-6/h2-5H,1H3,(H2,18,19,20,21).
What are the key properties of 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 365.13 g/mol, XLogP of 4.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).