tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

C15H21N3O2 — CID 154779324

IUPACtert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cncnc2)CCCC1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)13-8-16-11-17-9-13/h8-11H,4-7H2,1-3H3
InChIKeySSRUZRQKGOKJNU-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.24
Rot. Bonds1

About tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate

tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (PubChem CID 154779324) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
PubChem CID154779324
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Nametert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(c2cncnc2)CCCC1
InChIInChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)13-8-16-11-17-9-13/h8-11H,4-7H2,1-3H3
InChIKeySSRUZRQKGOKJNU-UHFFFAOYSA-N
XLogP3.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 5-(6-amino-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 137425775
tert-butyl 5-(3,5-dimethoxyphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 90103303
tert-butyl 5-(4-methoxycarbonylphenyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 177118815
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 5-pyrrolidin-1-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 58101280
tert-butyl 6-[3-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridinyl]-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 171504615
tert-butyl 5-[4-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycarbonylamino]phenyl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 178084001
tert-butyl 8H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 154352020
tert-butyl 4-[3-(trifluoromethoxy)phenyl]-2,3-dihydropyrrole-1-carboxylate
CID 168909301
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
tert-butyl 3-methyl-6-pyrimidin-5-yl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 164751953
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate (CID 154779324) is tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(c2cncnc2)CCCC1.
What is the InChIKey of tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
The InChIKey is SSRUZRQKGOKJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,3)20-14(19)18-7-5-4-6-12(10-18)13-8-16-11-17-9-13/h8-11H,4-7H2,1-3H3.
What are the key properties of tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate?
tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-pyrimidin-5-yl-2,3,4,5-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 154779324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).