tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate

C16H23N3O3 — CID 136657797

IUPACtert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-8-6-11-12(7-9-19)17-13(10-4-5-10)18-14(11)20/h10H,4-9H2,1-3H3,(H,17,18,20)
InChIKeyKYLOMCHDLLTQSB-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.98
Rot. Bonds1

About tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 136657797) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID136657797
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nametert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc(C3CC3)[nH]c(=O)c2CC1
InChIInChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-8-6-11-12(7-9-19)17-13(10-4-5-10)18-14(11)20/h10H,4-9H2,1-3H3,(H,17,18,20)
InChIKeyKYLOMCHDLLTQSB-UHFFFAOYSA-N
XLogP1.98
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (CID 136657797) is tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nc(C3CC3)[nH]c(=O)c2CC1.
What is the InChIKey of tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is KYLOMCHDLLTQSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-16(2,3)22-15(21)19-8-6-11-12(7-9-19)17-13(10-4-5-10)18-14(11)20/h10H,4-9H2,1-3H3,(H,17,18,20).
What are the key properties of tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-cyclopropyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 136657797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).