tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate

C18H29FN4O2 — CID 133421729

IUPACtert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate
SMILESCCc1ncnc(N2CCCC(C)C2CNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C18H29FN4O2/c1-6-13-15(19)16(22-11-21-13)23-9-7-8-12(2)14(23)10-20-17(24)25-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,20,24)
InChIKeyGDCIVWDXDSVIOP-UHFFFAOYSA-N
MW352.45 g/mol
LogP3.31
Rot. Bonds4

About tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate

tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate (PubChem CID 133421729) has the molecular formula C18H29FN4O2 and a molecular weight of 352.45 g/mol. Its IUPAC name is tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate
PubChem CID133421729
Molecular FormulaC18H29FN4O2
Molecular Weight352.45 g/mol
Exact Mass352.23
IUPAC Nametert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate
SMILESCCc1ncnc(N2CCCC(C)C2CNC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C18H29FN4O2/c1-6-13-15(19)16(22-11-21-13)23-9-7-8-12(2)14(23)10-20-17(24)25-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,20,24)
InChIKeyGDCIVWDXDSVIOP-UHFFFAOYSA-N
XLogP3.31
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 53.31
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
US10093651, Example 20
CID 122632340
Tert-butyl (S)-3-((5,6,7,8-tetrahydropyrido[4,3-D]pyrimidin-4-YL)amino)pyrrolidine-1-carboxylate
CID 57495324
(R)-tert-Butyl 4-(5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 59682823
4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 121020662
tert-butyl 4-(2-Chloro-5-fluoropyrimidin-4-yl)piperidine-1-carboxylate
CID 52911128
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate (CID 133421729) is tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate is CCc1ncnc(N2CCCC(C)C2CNC(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate?
The InChIKey is GDCIVWDXDSVIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN4O2/c1-6-13-15(19)16(22-11-21-13)23-9-7-8-12(2)14(23)10-20-17(24)25-18(3,4)5/h11-12,14H,6-10H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate?
tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate has a molecular weight of 352.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-(6-ethyl-5-fluoropyrimidin-4-yl)-3-methylpiperidin-2-yl]methyl]carbamate is sourced from PubChem (CID 133421729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).