2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine

C13H9F3N4S — CID 36574929

IUPAC2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(Nc3nccc(C(F)(F)F)n3)cc2s1
InChIInChI=1S/C13H9F3N4S/c1-7-18-9-3-2-8(6-10(9)21-7)19-12-17-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyOQESRAWOOHCQNU-UHFFFAOYSA-N
MW310.30 g/mol
LogP4.16
Rot. Bonds2

About 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine

2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine (PubChem CID 36574929) has the molecular formula C13H9F3N4S and a molecular weight of 310.30 g/mol. Its IUPAC name is 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound Name2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
PubChem CID36574929
Molecular FormulaC13H9F3N4S
Molecular Weight310.30 g/mol
Exact Mass310.05
IUPAC Name2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
SMILESCc1nc2ccc(Nc3nccc(C(F)(F)F)n3)cc2s1
InChIInChI=1S/C13H9F3N4S/c1-7-18-9-3-2-8(6-10(9)21-7)19-12-17-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,17,19,20)
InChIKeyOQESRAWOOHCQNU-UHFFFAOYSA-N
XLogP4.16
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The IUPAC name of 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine (CID 36574929) is 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The canonical SMILES for 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine is Cc1nc2ccc(Nc3nccc(C(F)(F)F)n3)cc2s1.
What is the InChIKey of 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
The InChIKey is OQESRAWOOHCQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4S/c1-7-18-9-3-2-8(6-10(9)21-7)19-12-17-5-4-11(20-12)13(14,15)16/h2-6H,1H3,(H,17,19,20).
What are the key properties of 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine?
2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine has a molecular weight of 310.30 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 36574929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).