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

C12H13F3N4S — CID 114565486

IUPAC2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCc2sccc2C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4S/c1-7-3-4-20-8(7)6-17-10-5-9(12(13,14)15)18-11(16-2)19-10/h3-5H,6H2,1-2H3,(H2,16,17,18,19)
InChIKeyFKCXFGBIVJYOHQ-UHFFFAOYSA-N
MW302.33 g/mol
LogP3.52
Rot. Bonds4

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

2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 114565486) has the molecular formula C12H13F3N4S and a molecular weight of 302.33 g/mol. Its IUPAC name is 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID114565486
Molecular FormulaC12H13F3N4S
Molecular Weight302.33 g/mol
Exact Mass302.08
IUPAC Name2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCNc1nc(NCc2sccc2C)cc(C(F)(F)F)n1
InChIInChI=1S/C12H13F3N4S/c1-7-3-4-20-8(7)6-17-10-5-9(12(13,14)15)18-11(16-2)19-10/h3-5H,6H2,1-2H3,(H2,16,17,18,19)
InChIKeyFKCXFGBIVJYOHQ-UHFFFAOYSA-N
XLogP3.52
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-N-methyl-4-N-(1,3-thiazol-2-ylmethyl)-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564512
2-N-methyl-4-N-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564722
2-cyclopropyl-6-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958956
2-tert-butyl-6-N-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80958954
2-N-methyl-4-N-[(2-methylpyrazol-3-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565044
4-N-(3,3-dimethylbutyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565969
2-N-methyl-6-(trifluoromethyl)-4-N-(2,3,3-trimethylbutyl)pyrimidine-2,4-diamine
CID 114565666
2-N-methyl-6-N-[(3-methylthiophen-2-yl)methyl]-7H-purine-2,6-diamine
CID 114785676
2-methyl-1-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]butan-2-ol
CID 114565294
N-methyl-2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethanesulfonamide
CID 106343260
2-ethyl-4-N-[(3-methylthiophen-2-yl)methyl]pyrimidine-4,6-diamine
CID 80941605
N-[2-[[2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]methanesulfonamide
CID 114564127

Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine (CID 114565486) is 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is CNc1nc(NCc2sccc2C)cc(C(F)(F)F)n1.
What is the InChIKey of 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is FKCXFGBIVJYOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N4S/c1-7-3-4-20-8(7)6-17-10-5-9(12(13,14)15)18-11(16-2)19-10/h3-5H,6H2,1-2H3,(H2,16,17,18,19).
What are the key properties of 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine?
2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 302.33 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-[(3-methylthiophen-2-yl)methyl]-6-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 114565486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).