tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate

C16H26N4O2 — CID 107255037

IUPACtert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccncn2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-4-5-13(7-10-20)18-11-14-6-8-17-12-19-14/h6,8,12-13,18H,4-5,7,9-11H2,1-3H3
InChIKeyPOHUEOWXLXCCTN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.36
Rot. Bonds3

About tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate

tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate (PubChem CID 107255037) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
PubChem CID107255037
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCc2ccncn2)CC1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-4-5-13(7-10-20)18-11-14-6-8-17-12-19-14/h6,8,12-13,18H,4-5,7,9-11H2,1-3H3
InChIKeyPOHUEOWXLXCCTN-UHFFFAOYSA-N
XLogP2.36
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 4-methyl-4-(pyrimidin-4-ylmethylamino)piperidine-1-carboxylate
CID 107254388
tert-butyl 4-[[3-(methoxymethyl)phenyl]methylamino]azepane-1-carboxylate
CID 113361531
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl 4-[(3-methylthiophen-2-yl)methylamino]azepane-1-carboxylate
CID 103982485
tert-butyl 4-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylamino]azepane-1-carboxylate
CID 113383797
tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl 4-[(3-methyl-2-pyridinyl)methylamino]piperidine-1-carboxylate
CID 67272176
tert-butyl 4-(1H-pyrazol-5-ylmethylamino)piperidine-1-carboxylate
CID 61285481
tert-butyl 4-[(4-methyl-3-pyridinyl)amino]azepane-1-carboxylate
CID 103982125
tert-butyl 3-[(5-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 103768701
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 66738148

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate (CID 107255037) is tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCc2ccncn2)CC1.
What is the InChIKey of tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate?
The InChIKey is POHUEOWXLXCCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)20-9-4-5-13(7-10-20)18-11-14-6-8-17-12-19-14/h6,8,12-13,18H,4-5,7,9-11H2,1-3H3.
What are the key properties of tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate?
tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(pyrimidin-4-ylmethylamino)azepane-1-carboxylate is sourced from PubChem (CID 107255037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).