methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol

C25H20F6N6O3 — CID 161336147

IUPACmethyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO
InChIInChI=1S/C13H10F3N3O2.C12H10F3N3O/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15/h3-6H,1-2H3;2-5,19H,6H2,1H3
InChIKeyVMBDROOXEBZHNZ-UHFFFAOYSA-N
MW566.46 g/mol
LogP5.01
Rot. Bonds4

About methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol

methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol (PubChem CID 161336147) has the molecular formula C25H20F6N6O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol.

Molecular Properties

Compound Namemethyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
PubChem CID161336147
Molecular FormulaC25H20F6N6O3
Molecular Weight566.46 g/mol
Exact Mass566.15
IUPAC Namemethyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol
SMILESCOC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO
InChIInChI=1S/C13H10F3N3O2.C12H10F3N3O/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15/h3-6H,1-2H3;2-5,19H,6H2,1H3
InChIKeyVMBDROOXEBZHNZ-UHFFFAOYSA-N
XLogP5.01
TPSA123.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(Trifluoromethyl)-2-(5-(5-(trifluoromethyl)pyridin-2-ylamino)-1,8-naphthyridin-2-yl)isonicotinic acid
CID 49863868
US9969726, Example 116
CID 118577130
US9969726, Example 69
CID 118577294
US9969726, Example 97
CID 118586367
US9969726, Example 82
CID 118586625
US9969726, Example 73
CID 118586633
US9969726, Example 79
CID 118586634
US9969726, Example 76
CID 118586637
US9969726, Example 81
CID 118586685
US9969726, Example 84
CID 118586689
US9969726, Example 72
CID 118586624
US9969726, Example 71
CID 118586681

Frequently Asked Questions

What is the IUPAC name of methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?
The IUPAC name of methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol (CID 161336147) is methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol.
What is the SMILES notation for methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?
The canonical SMILES for methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol is COC(=O)c1cc(-c2cnc(C(F)(F)F)nc2)ncc1C.Cc1cnc(-c2cnc(C(F)(F)F)nc2)cc1CO.
What is the InChIKey of methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?
The InChIKey is VMBDROOXEBZHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3O2.C12H10F3N3O/c1-7-4-17-10(3-9(7)11(20)21-2)8-5-18-12(19-6-8)13(14,15)16;1-7-3-16-10(2-8(7)6-19)9-4-17-11(18-5-9)12(13,14)15/h3-6H,1-2H3;2-5,19H,6H2,1H3.
What are the key properties of methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol?
methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol has a molecular weight of 566.46 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pyridine-4-carboxylate;[5-methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methanol is sourced from PubChem (CID 161336147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).