tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate

C14H23N5O2 — CID 114518320

IUPACtert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncc(N)cn2)CC1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-5-18(7-8-19)12-16-9-11(15)10-17-12/h9-10H,4-8,15H2,1-3H3
InChIKeyILOWFJMTNFYVIY-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.51
Rot. Bonds1

About tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 114518320) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID114518320
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Nametert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncc(N)cn2)CC1
InChIInChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-5-18(7-8-19)12-16-9-11(15)10-17-12/h9-10H,4-8,15H2,1-3H3
InChIKeyILOWFJMTNFYVIY-UHFFFAOYSA-N
XLogP1.51
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(5-aminopyrimidin-2-yl)piperazine-1-carboxylate
CID 59464319
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-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(3-amino-5-bromo-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103518554
5-bromo-2-chloropyrimidine;tert-butyl 4-(5-bromopyrimidin-2-yl)piperazine-1-carboxylate
CID 157454691
tert-butyl 4-(3,4-diaminophenyl)-1,4-diazepane-1-carboxylate
CID 22272464
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
CID 168910195
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457
1-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidin-5-yl]piperidine-4-carboxylic acid
CID 155677799
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 114518320) is tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ncc(N)cn2)CC1.
What is the InChIKey of tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is ILOWFJMTNFYVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-14(2,3)21-13(20)19-6-4-5-18(7-8-19)12-16-9-11(15)10-17-12/h9-10H,4-8,15H2,1-3H3.
What are the key properties of tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 293.37 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 114518320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).