tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate

C20H34N4O3 — CID 124734015

IUPACtert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
SMILESCOCCCN(Cc1cncnc1)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O3/c1-20(2,3)27-19(25)23-9-5-7-18(8-11-23)24(10-6-12-26-4)15-17-13-21-16-22-14-17/h13-14,16,18H,5-12,15H2,1-4H3/t18-/m0/s1
InChIKeyLVCXVFSXASMGDI-SFHVURJKSA-N
MW378.52 g/mol
LogP3.10
Rot. Bonds7

About tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate

tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate (PubChem CID 124734015) has the molecular formula C20H34N4O3 and a molecular weight of 378.52 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
PubChem CID124734015
Molecular FormulaC20H34N4O3
Molecular Weight378.52 g/mol
Exact Mass378.26
IUPAC Nametert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
SMILESCOCCCN(Cc1cncnc1)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H34N4O3/c1-20(2,3)27-19(25)23-9-5-7-18(8-11-23)24(10-6-12-26-4)15-17-13-21-16-22-14-17/h13-14,16,18H,5-12,15H2,1-4H3/t18-/m0/s1
InChIKeyLVCXVFSXASMGDI-SFHVURJKSA-N
XLogP3.10
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[2-(cyclopropylamino)-2-oxoethyl]-(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate
CID 119039931
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl 4-(pyrimidin-5-ylamino)piperidine-1-carboxylate
CID 67198211
tert-butyl (3S)-3-(2-pyrimidin-5-ylethenyl)pyrrolidine-1-carboxylate
CID 67382808
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 155783169
tert-butyl 3-[2-methoxyethyl(methyl)amino]pyrrolidine-1-carboxylate;methanol
CID 145359890
tert-butyl 6-(pyrimidin-5-ylmethylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238373
tert-butyl 4-[(2-hydroxy-2-methylpropyl)-[(3-methylphenyl)methyl]amino]piperidine-1-carboxylate
CID 158742591
tert-butyl (4R)-4-(1,3-oxazol-5-yl)azepane-1-carboxylate
CID 170904619
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate (CID 124734015) is tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate is COCCCN(Cc1cncnc1)[C@H]1CCCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
The InChIKey is LVCXVFSXASMGDI-SFHVURJKSA-N. The full InChI is InChI=1S/C20H34N4O3/c1-20(2,3)27-19(25)23-9-5-7-18(8-11-23)24(10-6-12-26-4)15-17-13-21-16-22-14-17/h13-14,16,18H,5-12,15H2,1-4H3/t18-/m0/s1.
What are the key properties of tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate?
tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate has a molecular weight of 378.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[3-methoxypropyl(pyrimidin-5-ylmethyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 124734015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).