tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

C16H25BrN4O2 — CID 104933625

IUPACtert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCCc1nc(Br)cc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H25BrN4O2/c1-5-13-18-12(17)11-14(19-13)20-7-6-8-21(10-9-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3
InChIKeyPYFYGUILLODIRB-UHFFFAOYSA-N
MW385.31 g/mol
LogP3.25
Rot. Bonds2

About tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (PubChem CID 104933625) has the molecular formula C16H25BrN4O2 and a molecular weight of 385.31 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
PubChem CID104933625
Molecular FormulaC16H25BrN4O2
Molecular Weight385.31 g/mol
Exact Mass384.12
IUPAC Nametert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCCc1nc(Br)cc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H25BrN4O2/c1-5-13-18-12(17)11-14(19-13)20-7-6-8-21(10-9-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3
InChIKeyPYFYGUILLODIRB-UHFFFAOYSA-N
XLogP3.25
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
2-ethyl-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-4-carboxylic acid
CID 169299170
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-(4,5,6-triethyl-2-pyridinyl)piperazine-1-carboxylate
CID 168992441
tert-butyl 4-(6-bromo-3-pyrrolidin-1-ylpyrazin-2-yl)-1,4-diazepane-1-carboxylate
CID 91527425
tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
CID 171130199
tert-butyl 4-[6-chloro-2-(methoxymethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 88860765
tert-butyl 4-[6-(5-bromopyridine-3-carbonyl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 67738443
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (CID 104933625) is tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is CCc1nc(Br)cc(N2CCCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is PYFYGUILLODIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrN4O2/c1-5-13-18-12(17)11-14(19-13)20-7-6-8-21(10-9-20)15(22)23-16(2,3)4/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 385.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).