methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate

C14H17F3N4O4 — CID 162745182

IUPACmethyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(C)=O)CC2)nc(OC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O4/c1-8(22)21-5-3-9(4-6-21)18-11-7-10(12(23)24-2)19-13(20-11)25-14(15,16)17/h7,9H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyGQUALNVEGCSDCX-UHFFFAOYSA-N
MW362.31 g/mol
LogP1.58
Rot. Bonds4

About methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate

methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate (PubChem CID 162745182) has the molecular formula C14H17F3N4O4 and a molecular weight of 362.31 g/mol. Its IUPAC name is methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate
PubChem CID162745182
Molecular FormulaC14H17F3N4O4
Molecular Weight362.31 g/mol
Exact Mass362.12
IUPAC Namemethyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCN(C(C)=O)CC2)nc(OC(F)(F)F)n1
InChIInChI=1S/C14H17F3N4O4/c1-8(22)21-5-3-9(4-6-21)18-11-7-10(12(23)24-2)19-13(20-11)25-14(15,16)17/h7,9H,3-6H2,1-2H3,(H,18,19,20)
InChIKeyGQUALNVEGCSDCX-UHFFFAOYSA-N
XLogP1.58
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate (CID 162745182) is methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate is COC(=O)c1cc(NC2CCN(C(C)=O)CC2)nc(OC(F)(F)F)n1.
What is the InChIKey of methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate?
The InChIKey is GQUALNVEGCSDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N4O4/c1-8(22)21-5-3-9(4-6-21)18-11-7-10(12(23)24-2)19-13(20-11)25-14(15,16)17/h7,9H,3-6H2,1-2H3,(H,18,19,20).
What are the key properties of methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate?
methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate has a molecular weight of 362.31 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(1-acetylpiperidin-4-yl)amino]-2-(trifluoromethoxy)pyrimidine-4-carboxylate is sourced from PubChem (CID 162745182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).