tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate

C16H26N4O2 — CID 93206779

IUPACtert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H26N4O2/c1-12-13(17)6-7-14(18-12)19-8-5-9-20(11-10-19)15(21)22-16(2,3)4/h6-7H,5,8-11,17H2,1-4H3
InChIKeyKARIYMDKKWEBIQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate (PubChem CID 93206779) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
PubChem CID93206779
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
SMILESCc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1N
InChIInChI=1S/C16H26N4O2/c1-12-13(17)6-7-14(18-12)19-8-5-9-20(11-10-19)15(21)22-16(2,3)4/h6-7H,5,8-11,17H2,1-4H3
InChIKeyKARIYMDKKWEBIQ-UHFFFAOYSA-N
XLogP2.42
TPSA71.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(5-amino-6-methoxy-2-pyridinyl)piperazine-1-carboxylate;ethane
CID 145279147
1-[4-(5-amino-6-methyl-2-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 82331730
1-[4-(5-amino-6-methyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 79020981
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-2-methylpiperazine-1-carboxylate
CID 67371513
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate (CID 93206779) is tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate is Cc1nc(N2CCCN(C(=O)OC(C)(C)C)CC2)ccc1N.
What is the InChIKey of tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
The InChIKey is KARIYMDKKWEBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-13(17)6-7-14(18-12)19-8-5-9-20(11-10-19)15(21)22-16(2,3)4/h6-7H,5,8-11,17H2,1-4H3.
What are the key properties of tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 93206779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).