tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

C15H21ClN4O3 — CID 104933626

IUPACtert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-6-4-5-19(7-8-20)13-11(9-21)12(16)17-10-18-13/h9-10H,4-8H2,1-3H3
InChIKeyMBPUOOGFUYJJPM-UHFFFAOYSA-N
MW340.81 g/mol
LogP2.39
Rot. Bonds2

About tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (PubChem CID 104933626) has the molecular formula C15H21ClN4O3 and a molecular weight of 340.81 g/mol. Its IUPAC name is tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
PubChem CID104933626
Molecular FormulaC15H21ClN4O3
Molecular Weight340.81 g/mol
Exact Mass340.13
IUPAC Nametert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1
InChIInChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-6-4-5-19(7-8-20)13-11(9-21)12(16)17-10-18-13/h9-10H,4-8H2,1-3H3
InChIKeyMBPUOOGFUYJJPM-UHFFFAOYSA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-(4-acetyl-1,4-diazepan-1-yl)-6-chloropyrimidine-5-carbaldehyde
CID 66368769
tert-butyl 4-(5-amino-6-chloropyrimidin-4-yl)piperazine-1-carboxylate
CID 71748362
tert-butyl 4-(6-chloro-5-nitropyrimidin-4-yl)piperazine-1-carboxylate
CID 21477639
tert-butyl 4-quinazolin-4-yl-1,4-diazepane-1-carboxylate
CID 69365805
tert-butyl 4-(7-methylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171998106
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
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-(5-iodo-6-methylpyrimidin-4-yl)piperazine-1-carboxylate
CID 156898021
tert-butyl 4-(3-fluoro-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 171323898
tert-butyl 4-(2-chloro-4-pyridinyl)-1,4-diazepane-1-carboxylate
CID 103694307
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate (CID 104933626) is tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2ncnc(Cl)c2C=O)CC1.
What is the InChIKey of tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is MBPUOOGFUYJJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN4O3/c1-15(2,3)23-14(22)20-6-4-5-19(7-8-20)13-11(9-21)12(16)17-10-18-13/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 340.81 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-chloro-5-formylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 104933626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).