3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol

C31H24F6N8O2S2 — CID 161387228

IUPAC3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1.Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C16H13F3N4OS.C15H11F3N4OS/c1-9-4-10(16(17,18)19)6-11(5-9)22-15-20-3-2-13(23-15)14-21-12(7-24)8-25-14;1-8-7-20-13(24-8)12-2-3-19-14(22-12)21-10-4-9(15(16,17)18)5-11(23)6-10/h2-6,8,24H,7H2,1H3,(H,20,22,23);2-7,23H,1H3,(H,19,21,22)
InChIKeyVSMWDEWBAVULFC-UHFFFAOYSA-N
MW718.71 g/mol
LogP8.54
Rot. Bonds7

About 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol

3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol (PubChem CID 161387228) has the molecular formula C31H24F6N8O2S2 and a molecular weight of 718.71 g/mol. Its IUPAC name is 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol.

Molecular Properties

Compound Name3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
PubChem CID161387228
Molecular FormulaC31H24F6N8O2S2
Molecular Weight718.71 g/mol
Exact Mass718.14
IUPAC Name3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol
SMILESCc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1.Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1
InChIInChI=1S/C16H13F3N4OS.C15H11F3N4OS/c1-9-4-10(16(17,18)19)6-11(5-9)22-15-20-3-2-13(23-15)14-21-12(7-24)8-25-14;1-8-7-20-13(24-8)12-2-3-19-14(22-12)21-10-4-9(15(16,17)18)5-11(23)6-10/h2-6,8,24H,7H2,1H3,(H,20,22,23);2-7,23H,1H3,(H,19,21,22)
InChIKeyVSMWDEWBAVULFC-UHFFFAOYSA-N
XLogP8.54
TPSA141.86 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.71
LogP ≤ 58.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol 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
3-(4-(Thiazol-2-yl)pyrimidin-2-ylamino)-5-(trifluoromethyl)phenol
CID 44590150
[4-[2-[3-Methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-2-yl]methanol
CID 11326521
3-[[4-(1,3-Thiazol-4-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 11348328
3-[[4-(4-Methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 11772536
[2-[2-[3-Methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol
CID 58974621
3-[[4-(4,5-Dimethyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 58974633
3-[[4-(5-Methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 58974638
3-[[4-[5-(2-Hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
CID 58974667
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[5-(morpholin-4-ylmethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 58974692
N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-[4-methyl-5-(2-morpholin-4-ylethyl)-1,3-thiazol-2-yl]pyrimidin-2-amine
CID 58974713

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The IUPAC name of 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol (CID 161387228) is 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol.
What is the SMILES notation for 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The canonical SMILES for 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol is Cc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1.Cc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.
What is the InChIKey of 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
The InChIKey is VSMWDEWBAVULFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4OS.C15H11F3N4OS/c1-9-4-10(16(17,18)19)6-11(5-9)22-15-20-3-2-13(23-15)14-21-12(7-24)8-25-14;1-8-7-20-13(24-8)12-2-3-19-14(22-12)21-10-4-9(15(16,17)18)5-11(23)6-10/h2-6,8,24H,7H2,1H3,(H,20,22,23);2-7,23H,1H3,(H,19,21,22).
What are the key properties of 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol?
3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol has a molecular weight of 718.71 g/mol, XLogP of 8.54, 7 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;[2-[2-[3-methyl-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-4-yl]methanol is sourced from PubChem (CID 161387228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).