methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate

C15H19FN6O2 — CID 170783040

IUPACmethyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(F)c(-n3nc(C)nc3C)n2)CC1
InChIInChI=1S/C15H19FN6O2/c1-9-18-10(2)22(20-9)13-12(16)8-17-15(19-13)21-6-4-11(5-7-21)14(23)24-3/h8,11H,4-7H2,1-3H3
InChIKeyMVQPVIVGUIYXFY-UHFFFAOYSA-N
MW334.36 g/mol
LogP1.20
Rot. Bonds3

About methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate

methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate (PubChem CID 170783040) has the molecular formula C15H19FN6O2 and a molecular weight of 334.36 g/mol. Its IUPAC name is methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
PubChem CID170783040
Molecular FormulaC15H19FN6O2
Molecular Weight334.36 g/mol
Exact Mass334.16
IUPAC Namemethyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(F)c(-n3nc(C)nc3C)n2)CC1
InChIInChI=1S/C15H19FN6O2/c1-9-18-10(2)22(20-9)13-12(16)8-17-15(19-13)21-6-4-11(5-7-21)14(23)24-3/h8,11H,4-7H2,1-3H3
InChIKeyMVQPVIVGUIYXFY-UHFFFAOYSA-N
XLogP1.20
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate (CID 170783040) is methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(F)c(-n3nc(C)nc3C)n2)CC1.
What is the InChIKey of methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
The InChIKey is MVQPVIVGUIYXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN6O2/c1-9-18-10(2)22(20-9)13-12(16)8-17-15(19-13)21-6-4-11(5-7-21)14(23)24-3/h8,11H,4-7H2,1-3H3.
What are the key properties of methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate?
methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate has a molecular weight of 334.36 g/mol, XLogP of 1.20, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 170783040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).