[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

C32H26F6N8O3S2 — CID 157245017

IUPAC[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2S.C16H13F3N4OS/c1-25-11-5-9(16(17,18)19)4-10(6-11)22-15-20-3-2-13(23-15)14-21-7-12(8-24)26-14;1-9-8-21-14(25-9)13-3-4-20-15(23-13)22-11-5-10(16(17,18)19)6-12(7-11)24-2/h2-7,24H,8H2,1H3,(H,20,22,23);3-8H,1-2H3,(H,20,22,23)
InChIKeyAVQTUVCPXNJINR-UHFFFAOYSA-N
MW748.73 g/mol
LogP8.54
Rot. Bonds9

About [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine

[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (PubChem CID 157245017) has the molecular formula C32H26F6N8O3S2 and a molecular weight of 748.73 g/mol. Its IUPAC name is [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
PubChem CID157245017
Molecular FormulaC32H26F6N8O3S2
Molecular Weight748.73 g/mol
Exact Mass748.15
IUPAC Name[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine
SMILESCOc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CO)s3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N4O2S.C16H13F3N4OS/c1-25-11-5-9(16(17,18)19)4-10(6-11)22-15-20-3-2-13(23-15)14-21-7-12(8-24)26-14;1-9-8-21-14(25-9)13-3-4-20-15(23-13)22-11-5-10(16(17,18)19)6-12(7-11)24-2/h2-7,24H,8H2,1H3,(H,20,22,23);3-8H,1-2H3,(H,20,22,23)
InChIKeyAVQTUVCPXNJINR-UHFFFAOYSA-N
XLogP8.54
TPSA140.09 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.73
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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Related Compounds

N-(3-(benzyloxy)phenyl)-4-(thiazol-2-yl)pyrimidin-2-amine
CID 9925060
(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
3-(4-(Thiazol-2-yl)pyrimidin-2-ylamino)-5-(trifluoromethyl)phenol
CID 44590150
2,6-difluoro-N-[2-fluoro-3-[2-(5-fluoro-3-pyridinyl)-5-[2-(methylamino)pyrimidin-4-yl]-1,3-thiazol-4-yl]-5-methoxyphenyl]benzenesulfonamide
CID 146999501
N-[3-[5-(2-aminopyrimidin-4-yl)-2-(5-fluoro-3-pyridinyl)-1,3-thiazol-4-yl]-5-methoxyphenyl]-2,6-difluorobenzenesulfonamide
CID 154958237
N-[3-[(3,4-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111344
N-[3-[(2,6-difluorophenyl)methoxy]phenyl]-4-(1,3-thiazol-2-yl)pyrimidin-2-amine
CID 10111345
4-(1,3-thiazol-2-yl)-N-[3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrimidin-2-amine
CID 10113384

Frequently Asked Questions

What is the IUPAC name of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The IUPAC name of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine (CID 157245017) is [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine.
What is the SMILES notation for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The canonical SMILES for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is COc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1.COc1cc(Nc2nccc(-c3ncc(CO)s3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
The InChIKey is AVQTUVCPXNJINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S.C16H13F3N4OS/c1-25-11-5-9(16(17,18)19)4-10(6-11)22-15-20-3-2-13(23-15)14-21-7-12(8-24)26-14;1-9-8-21-14(25-9)13-3-4-20-15(23-13)22-11-5-10(16(17,18)19)6-12(7-11)24-2/h2-7,24H,8H2,1H3,(H,20,22,23);3-8H,1-2H3,(H,20,22,23).
What are the key properties of [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine?
[2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine has a molecular weight of 748.73 g/mol, XLogP of 8.54, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[3-methoxy-5-(trifluoromethyl)anilino]pyrimidin-4-yl]-1,3-thiazol-5-yl]methanol;N-[3-methoxy-5-(trifluoromethyl)phenyl]-4-(5-methyl-1,3-thiazol-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 157245017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).