tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate

C19H32N4O2 — CID 114280757

IUPACtert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCCCC1(CNCc2ccncn2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N4O2/c1-5-8-19(13-21-12-16-7-10-20-15-22-16)9-6-11-23(14-19)17(24)25-18(2,3)4/h7,10,15,21H,5-6,8-9,11-14H2,1-4H3
InChIKeyLMRPTEVUGVDORO-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate

tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate (PubChem CID 114280757) has the molecular formula C19H32N4O2 and a molecular weight of 348.49 g/mol. Its IUPAC name is tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
PubChem CID114280757
Molecular FormulaC19H32N4O2
Molecular Weight348.49 g/mol
Exact Mass348.25
IUPAC Nametert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate
SMILESCCCC1(CNCc2ccncn2)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H32N4O2/c1-5-8-19(13-21-12-16-7-10-20-15-22-16)9-6-11-23(14-19)17(24)25-18(2,3)4/h7,10,15,21H,5-6,8-9,11-14H2,1-4H3
InChIKeyLMRPTEVUGVDORO-UHFFFAOYSA-N
XLogP3.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 3-(methoxymethyl)-3-[(1H-pyrazol-5-ylmethylamino)methyl]piperidine-1-carboxylate
CID 114280788
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
CID 107255037
tert-butyl 3-[[(5-bromothiophen-3-yl)methylamino]methyl]-3-ethylpiperidine-1-carboxylate
CID 114280739
tert-butyl (3R)-3-ethyl-3-(2-hydroxyethyl)piperidine-1-carboxylate
CID 16723836
tert-butyl 3-(aminomethyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 82664676
tert-butyl 3-amino-3-propylpiperidine-1-carboxylate
CID 83693042
tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 3-(2-aminoethyl)-3-(fluoromethyl)piperidine-1-carboxylate
CID 115048625
tert-butyl (3S)-3-benzyl-3-[2-(ethylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 10808505
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)piperidine-3-carboxylic acid
CID 103719533
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate (CID 114280757) is tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate is CCCC1(CNCc2ccncn2)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
The InChIKey is LMRPTEVUGVDORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2/c1-5-8-19(13-21-12-16-7-10-20-15-22-16)9-6-11-23(14-19)17(24)25-18(2,3)4/h7,10,15,21H,5-6,8-9,11-14H2,1-4H3.
What are the key properties of tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate?
tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate has a molecular weight of 348.49 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-propyl-3-[(pyrimidin-4-ylmethylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 114280757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).