methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate

C13H15FN4O2 — CID 162376511

IUPACmethyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C)c(C#N)n2)CC1F
InChIInChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3
InChIKeyQOPCDEOUUCDRDW-UHFFFAOYSA-N
MW278.29 g/mol
LogP0.99
Rot. Bonds2

About methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate

methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (PubChem CID 162376511) has the molecular formula C13H15FN4O2 and a molecular weight of 278.29 g/mol. Its IUPAC name is methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
PubChem CID162376511
Molecular FormulaC13H15FN4O2
Molecular Weight278.29 g/mol
Exact Mass278.12
IUPAC Namemethyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C)c(C#N)n2)CC1F
InChIInChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3
InChIKeyQOPCDEOUUCDRDW-UHFFFAOYSA-N
XLogP0.99
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(Difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135382266
1-(4-Cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142475916
1-(5-Cyanopyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 142476087
Methyl 1-(6-cyano-5-fluoropyrimidin-4-yl)piperidine-4-carboxylate
CID 162376253
Ethyl 1-(4-cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylate
CID 162376356
1-(4-Cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 162376415
1-(4-Cyanopyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376491
Ethyl 1-(4-cyanopyrimidin-2-yl)-4-fluoro-3-oxopiperidine-4-carboxylate
CID 162376510
Methyl 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 162376556
Methyl 1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 167472095
methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
CID 167528763
Methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
CID 168839036

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (CID 162376511) is methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(C)c(C#N)n2)CC1F.
What is the InChIKey of methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The InChIKey is QOPCDEOUUCDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN4O2/c1-8-6-16-13(17-11(8)5-15)18-4-3-9(10(14)7-18)12(19)20-2/h6,9-10H,3-4,7H2,1-2H3.
What are the key properties of methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate has a molecular weight of 278.29 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 162376511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).