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

C13H17FN4O3 — CID 168839036

IUPACmethyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C)c(C(N)=O)n2)CC1F
InChIInChI=1S/C13H17FN4O3/c1-7-5-16-13(17-10(7)11(15)19)18-4-3-8(9(14)6-18)12(20)21-2/h5,8-9H,3-4,6H2,1-2H3,(H2,15,19)
InChIKeyGXWSOMIHOHXSFD-UHFFFAOYSA-N
MW296.30 g/mol
LogP0.22
Rot. Bonds3

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

methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (PubChem CID 168839036) has the molecular formula C13H17FN4O3 and a molecular weight of 296.30 g/mol. Its IUPAC name is methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
PubChem CID168839036
Molecular FormulaC13H17FN4O3
Molecular Weight296.30 g/mol
Exact Mass296.13
IUPAC Namemethyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ncc(C)c(C(N)=O)n2)CC1F
InChIInChI=1S/C13H17FN4O3/c1-7-5-16-13(17-10(7)11(15)19)18-4-3-8(9(14)6-18)12(20)21-2/h5,8-9H,3-4,6H2,1-2H3,(H2,15,19)
InChIKeyGXWSOMIHOHXSFD-UHFFFAOYSA-N
XLogP0.22
TPSA98.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylic acid
CID 162376264
(3S,4S)-1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
CID 162376291
1-(4-Carbamoylpyrimidin-2-yl)-3,3,4-trifluoropiperidine-4-carboxylic acid
CID 162376350
Methyl 1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
CID 162376511
Methyl 1-(4-carbamoyl-5-fluoropyrimidin-2-yl)-4-fluoropiperidine-4-carboxylate
CID 162376575
1-(6-Carbamoyl-5-fluoropyrimidin-4-yl)piperidine-4-carboxylic acid
CID 162376581
1-(4-Carbamoyl-5-fluoropyrimidin-2-yl)piperidine-4-carboxylic acid
CID 162376585
1-(4-Carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylic acid
CID 162376615
tert-butyl N-[[(2R)-1-(2-chloro-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
CID 162721697
methyl (3S,4S)-1-(4-cyano-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate
CID 167528763
tert-butyl N-[[(2R)-1-(2-bromo-5-methylpyrimidine-4-carbonyl)-5,5-difluoropiperidin-2-yl]methyl]carbamate
CID 169036137
5-Fluoro-2-(4-fluoropiperidin-1-yl)pyrimidine-4-carboxamide
CID 169090066

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate (CID 168839036) is methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is COC(=O)C1CCN(c2ncc(C)c(C(N)=O)n2)CC1F.
What is the InChIKey of methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
The InChIKey is GXWSOMIHOHXSFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4O3/c1-7-5-16-13(17-10(7)11(15)19)18-4-3-8(9(14)6-18)12(20)21-2/h5,8-9H,3-4,6H2,1-2H3,(H2,15,19).
What are the key properties of methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate?
methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate has a molecular weight of 296.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-carbamoyl-5-methylpyrimidin-2-yl)-3-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 168839036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).