ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate

C13H18FN3O2 — CID 103634678

IUPACethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(C)c2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)10-4-6-17(7-5-10)12-11(14)9(2)15-8-16-12/h8,10H,3-7H2,1-2H3
InChIKeyBBGFPJWZJYMVHN-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.70
Rot. Bonds3

About ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate

ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate (PubChem CID 103634678) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate
PubChem CID103634678
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Nameethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ncnc(C)c2F)CC1
InChIInChI=1S/C13H18FN3O2/c1-3-19-13(18)10-4-6-17(7-5-10)12-11(14)9(2)15-8-16-12/h8,10H,3-7H2,1-2H3
InChIKeyBBGFPJWZJYMVHN-UHFFFAOYSA-N
XLogP1.70
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(3R)-1-(5,6-dimethylpyrimidin-4-yl)pyrrolidin-3-yl]acetate
CID 97188804
1-[6-(Trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 75466422
Ethyl 1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 118020322
3-Amino-1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 123962301
1-[4-(Difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylic acid
CID 135382266
Methyl 1-(6-cyano-5-fluoropyrimidin-4-yl)piperidine-4-carboxylate
CID 162376253
Methyl 1-(4-cyano-5-fluoropyrimidin-2-yl)piperidine-4-carboxylate
CID 162376556
Methyl 1-(5-fluoro-6-isocyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 168839017
Ethyl 1-[4-(difluoromethyl)-5-fluoropyrimidin-2-yl]piperidine-4-carboxylate
CID 175029177
Methyl 1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylate
CID 175435470
Ethyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 2774413
Methyl 1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxylate
CID 60725846

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate (CID 103634678) is ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ncnc(C)c2F)CC1.
What is the InChIKey of ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate?
The InChIKey is BBGFPJWZJYMVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c1-3-19-13(18)10-4-6-17(7-5-10)12-11(14)9(2)15-8-16-12/h8,10H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate?
ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate has a molecular weight of 267.30 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-fluoro-6-methylpyrimidin-4-yl)piperidine-4-carboxylate is sourced from PubChem (CID 103634678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).