N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

C18H13F3N6S — CID 67432027

IUPACN-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3ccn[nH]3)s2)c1
InChIInChI=1S/C18H13F3N6S/c1-10-6-11(14-9-23-16(28-14)13-2-5-24-27-13)8-12(7-10)25-17-22-4-3-15(26-17)18(19,20)21/h2-9H,1H3,(H,24,27)(H,22,25,26)
InChIKeyVAIIWFKTKINPPR-UHFFFAOYSA-N
MW402.41 g/mol
LogP5.06
Rot. Bonds4

About N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 67432027) has the molecular formula C18H13F3N6S and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID67432027
Molecular FormulaC18H13F3N6S
Molecular Weight402.41 g/mol
Exact Mass402.09
IUPAC NameN-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3ccn[nH]3)s2)c1
InChIInChI=1S/C18H13F3N6S/c1-10-6-11(14-9-23-16(28-14)13-2-5-24-27-13)8-12(7-10)25-17-22-4-3-15(26-17)18(19,20)21/h2-9H,1H3,(H,24,27)(H,22,25,26)
InChIKeyVAIIWFKTKINPPR-UHFFFAOYSA-N
XLogP5.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 67432027) is N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc(-c3ccn[nH]3)s2)c1.
What is the InChIKey of N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VAIIWFKTKINPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N6S/c1-10-6-11(14-9-23-16(28-14)13-2-5-24-27-13)8-12(7-10)25-17-22-4-3-15(26-17)18(19,20)21/h2-9H,1H3,(H,24,27)(H,22,25,26).
What are the key properties of N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 402.41 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-5-[2-(1H-pyrazol-5-yl)-1,3-thiazol-5-yl]phenyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 67432027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).