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

C17H28N4O2 — CID 2796298

IUPACtert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCCCc1cnc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C17H28N4O2/c1-5-7-14-12-18-15(19-13-14)20-8-6-9-21(11-10-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyGGFSJAVOKOQKKM-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.88
Rot. Bonds3

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

tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 2796298) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID2796298
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCCCc1cnc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc1
InChIInChI=1S/C17H28N4O2/c1-5-7-14-12-18-15(19-13-14)20-8-6-9-21(11-10-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3
InChIKeyGGFSJAVOKOQKKM-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 2796298) is tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate is CCCc1cnc(N2CCCN(C(=O)OC(C)(C)C)CC2)nc1.
What is the InChIKey of tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is GGFSJAVOKOQKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-5-7-14-12-18-15(19-13-14)20-8-6-9-21(11-10-20)16(22)23-17(2,3)4/h12-13H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-propylpyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 2796298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).