tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate

C17H27FN4O2 — CID 133496087

IUPACtert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate
SMILESCCc1ncnc(NC2CN(C(=O)OC(C)(C)C)CCC2C)c1F
InChIInChI=1S/C17H27FN4O2/c1-6-12-14(18)15(20-10-19-12)21-13-9-22(8-7-11(13)2)16(23)24-17(3,4)5/h10-11,13H,6-9H2,1-5H3,(H,19,20,21)
InChIKeyZNDFGEXNHRUNSQ-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.24
Rot. Bonds3

About tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate

tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate (PubChem CID 133496087) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate
PubChem CID133496087
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Nametert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate
SMILESCCc1ncnc(NC2CN(C(=O)OC(C)(C)C)CCC2C)c1F
InChIInChI=1S/C17H27FN4O2/c1-6-12-14(18)15(20-10-19-12)21-13-9-22(8-7-11(13)2)16(23)24-17(3,4)5/h10-11,13H,6-9H2,1-5H3,(H,19,20,21)
InChIKeyZNDFGEXNHRUNSQ-UHFFFAOYSA-N
XLogP3.24
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 4-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]piperazine-1-carboxylate
CID 135271035
Tert-butyl (S)-3-((5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4-YL)amino)pyrrolidine-1-carboxylate
CID 57495324
4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 121020662
1-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-3-methylurea
CID 121537353
N-[2-(1-cyclopentylpiperidin-4-yl)ethyl]-6-ethyl-5-fluoropyrimidin-4-amine
CID 131931568
tert-butyl 4-((5R,7S)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66844899
4-((R)-5-fluoromethyl-6,7-dihydro-5H-cyclopentapyrimidin-4-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 66845170
tert-Butyl 4-((5R,7R)-7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 66845239
tert-butyl 2-[(5R)-5-(fluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate
CID 68564712
tert-butyl (2R)-2-(5-fluoro-2-methoxypyrimidin-4-yl)-4-piperidin-4-ylpiperidine-1-carboxylate
CID 69090018
tert-butyl N-[(2S)-1-[4-[2-[4-amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 122632347
tert-butyl N-[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 129232080

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate (CID 133496087) is tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate is CCc1ncnc(NC2CN(C(=O)OC(C)(C)C)CCC2C)c1F.
What is the InChIKey of tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate?
The InChIKey is ZNDFGEXNHRUNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-6-12-14(18)15(20-10-19-12)21-13-9-22(8-7-11(13)2)16(23)24-17(3,4)5/h10-11,13H,6-9H2,1-5H3,(H,19,20,21).
What are the key properties of tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate?
tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate has a molecular weight of 338.43 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 133496087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).