methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

C18H15F3N4O3S2 — CID 58974629

IUPACmethyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(OC)cc(C(F)(F)F)c3)n2)sc1SC
InChIInChI=1S/C18H15F3N4O3S2/c1-27-11-7-9(18(19,20)21)6-10(8-11)23-17-22-5-4-12(24-17)14-25-13(15(26)28-2)16(29-3)30-14/h4-8H,1-3H3,(H,22,23,24)
InChIKeyMZQDDXFWSORXAM-UHFFFAOYSA-N
MW456.47 g/mol
LogP4.88
Rot. Bonds6

About methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate

methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (PubChem CID 58974629) has the molecular formula C18H15F3N4O3S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
PubChem CID58974629
Molecular FormulaC18H15F3N4O3S2
Molecular Weight456.47 g/mol
Exact Mass456.05
IUPAC Namemethyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1nc(-c2ccnc(Nc3cc(OC)cc(C(F)(F)F)c3)n2)sc1SC
InChIInChI=1S/C18H15F3N4O3S2/c1-27-11-7-9(18(19,20)21)6-10(8-11)23-17-22-5-4-12(24-17)14-25-13(15(26)28-2)16(29-3)30-14/h4-8H,1-3H3,(H,22,23,24)
InChIKeyMZQDDXFWSORXAM-UHFFFAOYSA-N
XLogP4.88
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(2-(2-(3-Methoxy-5-(trifluoromethyl)phenylamino)pyrimidin-4-yl)thiazol-4-yl)methanol
CID 44589514
3-(4-(4-(Hydroxymethyl)thiazol-2-yl)pyrimidin-2-ylamino)-5-(trifluoromethyl)phenol
CID 44589515
N-(3-methoxy-5-(trifluoromethyl)phenyl)-4-(5-methylthiazol-2-yl)pyrimidin-2-amine
CID 44589516
3-(3-(4-(Thiazol-2-yl)pyrimidin-2-ylamino)-5-(trifluoromethyl)phenoxy)propan-1-ol
CID 25169256
N-(3-methoxy-5-(trifluoromethyl)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 44590149
4-Hydroxy-4-[5-[3-methoxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
CID 86302679
N-(2-methoxy-5-methylphenyl)-2-(pyrimidin-2-ylamino)thiazole-4-carboxamide
CID 49670081
Ethyl 2-{[4-(3-fluoro-4-methoxyphenyl)-5-methyl-2-pyrimidinyl]amino}-1,3-thiazole-4-carboxylate
CID 1473051
[4-[2-[3-Methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 11326521
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(2-methyl-1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11349108
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(1,3-thiazol-4-yl)pyrimidin-2-amine
CID 11451008
3-[[4-(4-Methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 11772536

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate (CID 58974629) is methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is COC(=O)c1nc(-c2ccnc(Nc3cc(OC)cc(C(F)(F)F)c3)n2)sc1SC.
What is the InChIKey of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
The InChIKey is MZQDDXFWSORXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N4O3S2/c1-27-11-7-9(18(19,20)21)6-10(8-11)23-17-22-5-4-12(24-17)14-25-13(15(26)28-2)16(29-3)30-14/h4-8H,1-3H3,(H,22,23,24).
What are the key properties of methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate?
methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate has a molecular weight of 456.47 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-5-methylsulfanyl-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 58974629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).