4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

C12H12ClF3N4S — CID 106042451

IUPAC4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCc2ccc(Cl)s2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N4S/c1-17-11-19-8(12(14,15)16)6-10(20-11)18-5-4-7-2-3-9(13)21-7/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20)
InChIKeyNOUJVSWSBYUYTI-UHFFFAOYSA-N
MW336.77 g/mol
LogP3.91
Rot. Bonds5

About 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 106042451) has the molecular formula C12H12ClF3N4S and a molecular weight of 336.77 g/mol. Its IUPAC name is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID106042451
Molecular FormulaC12H12ClF3N4S
Molecular Weight336.77 g/mol
Exact Mass336.04
IUPAC Name4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCCc2ccc(Cl)s2)cc(C(F)(F)F)n1
InChIInChI=1S/C12H12ClF3N4S/c1-17-11-19-8(12(14,15)16)6-10(20-11)18-5-4-7-2-3-9(13)21-7/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20)
InChIKeyNOUJVSWSBYUYTI-UHFFFAOYSA-N
XLogP3.91
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.77
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(5-chlorothiophen-2-yl)ethyl]-2-hydrazinyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 106043835
4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565969
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-(methoxymethyl)-6-N-methylpyrimidine-4,6-diamine
CID 106042397
2-N-ethyl-4-N-(2-thiophen-2-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563913
N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonamide
CID 106343260
N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114564127
2-N-methyl-4-N-(3-methylsulfinylpropyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565868
4-N-[3-(diethylamino)propyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563903
2-N-methyl-4-N-(2-morpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114563917
2-N-methyl-4-N-(2-thiomorpholin-4-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 106327611
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 106043791
2-N-methyl-4-N-(2-piperidin-1-ylethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564539

Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 106042451) is 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NCCc2ccc(Cl)s2)cc(C(F)(F)F)n1.
What is the InChIKey of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is NOUJVSWSBYUYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4S/c1-17-11-19-8(12(14,15)16)6-10(20-11)18-5-4-7-2-3-9(13)21-7/h2-3,6H,4-5H2,1H3,(H2,17,18,19,20).
What are the key properties of 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 336.77 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(5-chlorothiophen-2-yl)ethyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 106042451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).