tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate

C15H23N5O4 — CID 168910195

IUPACtert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ncnc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N5O4/c1-15(2,3)24-14(22)20-7-5-6-19(8-9-20)13-17-10-16-11(18-13)12(21)23-4/h10H,5-9H2,1-4H3
InChIKeyUDNCDTRPYSTBBP-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.11
Rot. Bonds2

About tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 168910195) has the molecular formula C15H23N5O4 and a molecular weight of 337.38 g/mol. Its IUPAC name is tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID168910195
Molecular FormulaC15H23N5O4
Molecular Weight337.38 g/mol
Exact Mass337.18
IUPAC Nametert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCOC(=O)c1ncnc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C15H23N5O4/c1-15(2,3)24-14(22)20-7-5-6-19(8-9-20)13-17-10-16-11(18-13)12(21)23-4/h10H,5-9H2,1-4H3
InChIKeyUDNCDTRPYSTBBP-UHFFFAOYSA-N
XLogP1.11
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

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-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(5-aminopyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 114518320
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 54412110
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-[5-(hydroxymethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 140897250
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate (CID 168910195) is tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate is COC(=O)c1ncnc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is UDNCDTRPYSTBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O4/c1-15(2,3)24-14(22)20-7-5-6-19(8-9-20)13-17-10-16-11(18-13)12(21)23-4/h10H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 337.38 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-methoxycarbonyl-1,3,5-triazin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 168910195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).