ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate

C18H17F3N4O2S — CID 22914777

IUPACethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)(c2nc(-c3cccc(C(F)(F)F)c3)cs2)N=C1
InChIInChI=1S/C18H17F3N4O2S/c1-3-27-15(26)13-8-23-18(22,25-10(13)2)16-24-14(9-28-16)11-5-4-6-12(7-11)17(19,20)21/h4-9,25H,3,22H2,1-2H3
InChIKeyPHYRBGHLQOYATK-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.41
Rot. Bonds4

About ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate

ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate (PubChem CID 22914777) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate
PubChem CID22914777
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Nameethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)NC(N)(c2nc(-c3cccc(C(F)(F)F)c3)cs2)N=C1
InChIInChI=1S/C18H17F3N4O2S/c1-3-27-15(26)13-8-23-18(22,25-10(13)2)16-24-14(9-28-16)11-5-4-6-12(7-11)17(19,20)21/h4-9,25H,3,22H2,1-2H3
InChIKeyPHYRBGHLQOYATK-UHFFFAOYSA-N
XLogP3.41
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 3-fluoro-4-[[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzoate
CID 66939745
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]pentan-3-amine
CID 61337275
ethyl 2-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxylate
CID 150465192
ethyl (E)-2-[3-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]propyliminomethyl]but-2-enoate
CID 143872470
ethyl 6,8-dichloro-2-[3-(trifluoromethyl)phenyl]quinoline-4-carboxylate
CID 631054
ethyl 3-[3-(trifluoromethyl)phenyl]-2H-isoindole-1-carboxylate
CID 54020357
ethyl 5-[3-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxylate
CID 2739543
ethyl 3-amino-5-[3-(trifluoromethyl)phenyl]thiophene-2-carboxylate
CID 43332711
diethyl 4-[2-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 70414144
(3-hydroxy-3-methylazetidin-1-yl)-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methanone
CID 136571166
methyl 2-methyl-6-[3-(trifluoromethyl)phenyl]pyridine-3-carboxylate
CID 69039624

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate (CID 22914777) is ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(C)NC(N)(c2nc(-c3cccc(C(F)(F)F)c3)cs2)N=C1.
What is the InChIKey of ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate?
The InChIKey is PHYRBGHLQOYATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-3-27-15(26)13-8-23-18(22,25-10(13)2)16-24-14(9-28-16)11-5-4-6-12(7-11)17(19,20)21/h4-9,25H,3,22H2,1-2H3.
What are the key properties of ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate?
ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate has a molecular weight of 410.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-6-methyl-2-[4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 22914777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).