ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate

C12H16ClFN4O2 — CID 79080615

IUPACethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H16ClFN4O2/c1-2-20-12(19)18-5-3-8(4-6-18)16-10-9(14)7-15-11(13)17-10/h7-8H,2-6H2,1H3,(H,15,16,17)
InChIKeyASSWKCGBKQBGMH-UHFFFAOYSA-N
MW302.74 g/mol
LogP2.30
Rot. Bonds3

About ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate

ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 79080615) has the molecular formula C12H16ClFN4O2 and a molecular weight of 302.74 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
PubChem CID79080615
Molecular FormulaC12H16ClFN4O2
Molecular Weight302.74 g/mol
Exact Mass302.09
IUPAC Nameethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Nc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C12H16ClFN4O2/c1-2-20-12(19)18-5-3-8(4-6-18)16-10-9(14)7-15-11(13)17-10/h7-8H,2-6H2,1H3,(H,15,16,17)
InChIKeyASSWKCGBKQBGMH-UHFFFAOYSA-N
XLogP2.30
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

Propan-2-yl 4-[(5-bromopyrimidin-2-yl)amino]piperidine-1-carboxylate
CID 56789116
3-(2-{[4-(Dimethylamino)-5-fluoropyrimidin-2-YL]amino}ethyl)-1,3-oxazolidin-2-one
CID 72906073
1-[4-[(5-Chloropyrimidin-2-yl)amino]piperidin-1-yl]-3-methoxypropan-1-one
CID 75383905
5-Fluoro-2-(piperidin-4-yloxy)pyrimidin-4-amine
CID 44542266
1-(4-((5-Fluoro-4-morpholinopyrimidin-2-yl)amino)piperidin-1-yl)ethan-1-one
CID 172591486
trans-N-(4-((5-fluoro-4-morpholinopyrimidin-2-yl)amino)cyclohexyl)acetamide
CID 172592025
2-butoxy-N-cyclohexyl-5-fluoropyrimidin-4-amine
CID 151901268
tert-Butyl 4-((2-chloropyrimidin-4-yl)amino)piperidine-1-carboxylate
CID 22309647
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778
t-Butyl 1-(5-fluoro-2-(methylthio)pyrimidin-4-yl)piperidin-4-ylcarbamate
CID 129853752
N-{2-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)amino]ethyl}acetamide
CID 50976549
N-({1-[4-(dimethylamino)-5-fluoro-2-pyrimidinyl]-4-piperidinyl}methyl)acetamide
CID 72926021

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate (CID 79080615) is ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(Nc2nc(Cl)ncc2F)CC1.
What is the InChIKey of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is ASSWKCGBKQBGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN4O2/c1-2-20-12(19)18-5-3-8(4-6-18)16-10-9(14)7-15-11(13)17-10/h7-8H,2-6H2,1H3,(H,15,16,17).
What are the key properties of ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate?
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 302.74 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 79080615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).