2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H12BrF3N4S — CID 78898345

IUPAC2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cc(C(F)(F)F)nc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C12H12BrF3N4S/c1-20(2)10-4-9(12(14,15)16)18-11(19-10)17-5-8-3-7(13)6-21-8/h3-4,6H,5H2,1-2H3,(H,17,18,19)
InChIKeyFUWQFRKXLHYJFP-UHFFFAOYSA-N
MW381.22 g/mol
LogP4.00
Rot. Bonds4

About 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 78898345) has the molecular formula C12H12BrF3N4S and a molecular weight of 381.22 g/mol. Its IUPAC name is 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID78898345
Molecular FormulaC12H12BrF3N4S
Molecular Weight381.22 g/mol
Exact Mass379.99
IUPAC Name2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCN(C)c1cc(C(F)(F)F)nc(NCc2cc(Br)cs2)n1
InChIInChI=1S/C12H12BrF3N4S/c1-20(2)10-4-9(12(14,15)16)18-11(19-10)17-5-8-3-7(13)6-21-8/h3-4,6H,5H2,1-2H3,(H,17,18,19)
InChIKeyFUWQFRKXLHYJFP-UHFFFAOYSA-N
XLogP4.00
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 78898345) is 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CN(C)c1cc(C(F)(F)F)nc(NCc2cc(Br)cs2)n1.
What is the InChIKey of 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FUWQFRKXLHYJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N4S/c1-20(2)10-4-9(12(14,15)16)18-11(19-10)17-5-8-3-7(13)6-21-8/h3-4,6H,5H2,1-2H3,(H,17,18,19).
What are the key properties of 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 381.22 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-bromothiophen-2-yl)methyl]-4-N,4-N-dimethyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 78898345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).