2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol

C57H54F3N9O5 — CID 89387917

IUPAC2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1.Cc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1.OC(CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H16F3N3O2.C19H19N3O2.C19H19N3O/c20-19(21,22)27-15-8-4-7-14(9-15)16-10-18(25-12-24-16)23-11-17(26)13-5-2-1-3-6-13;1-24-16-9-7-14(8-10-16)17-11-19(22-13-21-17)20-12-18(23)15-5-3-2-4-6-15;1-14-6-5-9-16(10-14)17-11-19(22-13-21-17)20-12-18(23)15-7-3-2-4-8-15/h1-10,12,17,26H,11H2,(H,23,24,25);2-11,13,18,23H,12H2,1H3,(H,20,21,22);2-11,13,18,23H,12H2,1H3,(H,20,21,22)
InChIKeyUIRFJYJSQFCKCE-UHFFFAOYSA-N
MW1002.11 g/mol
LogP11.08
Rot. Bonds17

About 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol

2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol (PubChem CID 89387917) has the molecular formula C57H54F3N9O5 and a molecular weight of 1002.11 g/mol. Its IUPAC name is 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
PubChem CID89387917
Molecular FormulaC57H54F3N9O5
Molecular Weight1002.11 g/mol
Exact Mass1001.42
IUPAC Name2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol
SMILESCOc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1.Cc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1.OC(CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1
InChIInChI=1S/C19H16F3N3O2.C19H19N3O2.C19H19N3O/c20-19(21,22)27-15-8-4-7-14(9-15)16-10-18(25-12-24-16)23-11-17(26)13-5-2-1-3-6-13;1-24-16-9-7-14(8-10-16)17-11-19(22-13-21-17)20-12-18(23)15-5-3-2-4-6-15;1-14-6-5-9-16(10-14)17-11-19(22-13-21-17)20-12-18(23)15-7-3-2-4-8-15/h1-10,12,17,26H,11H2,(H,23,24,25);2-11,13,18,23H,12H2,1H3,(H,20,21,22);2-11,13,18,23H,12H2,1H3,(H,20,21,22)
InChIKeyUIRFJYJSQFCKCE-UHFFFAOYSA-N
XLogP11.08
TPSA192.58 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001002.11
LogP ≤ 511.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol (CID 89387917) is 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol is COc1ccc(-c2cc(NCC(O)c3ccccc3)ncn2)cc1.Cc1cccc(-c2cc(NCC(O)c3ccccc3)ncn2)c1.OC(CNc1cc(-c2cccc(OC(F)(F)F)c2)ncn1)c1ccccc1.
What is the InChIKey of 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?
The InChIKey is UIRFJYJSQFCKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2.C19H19N3O2.C19H19N3O/c20-19(21,22)27-15-8-4-7-14(9-15)16-10-18(25-12-24-16)23-11-17(26)13-5-2-1-3-6-13;1-24-16-9-7-14(8-10-16)17-11-19(22-13-21-17)20-12-18(23)15-5-3-2-4-6-15;1-14-6-5-9-16(10-14)17-11-19(22-13-21-17)20-12-18(23)15-7-3-2-4-8-15/h1-10,12,17,26H,11H2,(H,23,24,25);2-11,13,18,23H,12H2,1H3,(H,20,21,22);2-11,13,18,23H,12H2,1H3,(H,20,21,22).
What are the key properties of 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol?
2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol has a molecular weight of 1002.11 g/mol, XLogP of 11.08, 17 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methoxyphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;2-[[6-(3-methylphenyl)pyrimidin-4-yl]amino]-1-phenylethanol;1-phenyl-2-[[6-[3-(trifluoromethoxy)phenyl]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 89387917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).