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

C30H22F6N8O4S2 — CID 159653303

IUPAC3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOCc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/2C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13;16-15(17,18)8-3-9(5-10(24)4-8)21-14-19-2-1-12(22-14)13-20-6-11(7-23)25-13/h1-5,7,23-24H,6H2,(H,19,21,22);1-6,23-24H,7H2,(H,19,21,22)
InChIKeyMRVRFCMGIAIPNN-UHFFFAOYSA-N
MW736.68 g/mol
LogP7.12
Rot. Bonds8

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

3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 159653303) has the molecular formula C30H22F6N8O4S2 and a molecular weight of 736.68 g/mol. Its IUPAC name is 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID159653303
Molecular FormulaC30H22F6N8O4S2
Molecular Weight736.68 g/mol
Exact Mass736.11
IUPAC Name3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOCc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/2C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13;16-15(17,18)8-3-9(5-10(24)4-8)21-14-19-2-1-12(22-14)13-20-6-11(7-23)25-13/h1-5,7,23-24H,6H2,(H,19,21,22);1-6,23-24H,7H2,(H,19,21,22)
InChIKeyMRVRFCMGIAIPNN-UHFFFAOYSA-N
XLogP7.12
TPSA182.32 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500736.68
LogP ≤ 57.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol 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-(3-(4-(Thiazol-2-yl)pyrimidin-2-ylamino)-5-(trifluoromethyl)phenoxy)propan-1-ol
CID 25169256
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (CID 159653303) is 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is OCc1cnc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)s1.OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is MRVRFCMGIAIPNN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13;16-15(17,18)8-3-9(5-10(24)4-8)21-14-19-2-1-12(22-14)13-20-6-11(7-23)25-13/h1-5,7,23-24H,6H2,(H,19,21,22);1-6,23-24H,7H2,(H,19,21,22).
What are the key properties of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 736.68 g/mol, XLogP of 7.12, 8 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol;3-[[4-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 159653303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).