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

C17H25N3O3 — CID 136654978

IUPACtert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2c1nc(C1CC1)[nH]c2=O
InChIInChI=1S/C17H25N3O3/c1-10-9-20(16(22)23-17(2,3)4)8-7-12-13(10)18-14(11-5-6-11)19-15(12)21/h10-11H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyFZRGZPXEOOQXIR-UHFFFAOYSA-N
MW319.41 g/mol
LogP2.54
Rot. Bonds1

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

tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 136654978) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID136654978
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCc2c1nc(C1CC1)[nH]c2=O
InChIInChI=1S/C17H25N3O3/c1-10-9-20(16(22)23-17(2,3)4)8-7-12-13(10)18-14(11-5-6-11)19-15(12)21/h10-11H,5-9H2,1-4H3,(H,18,19,21)
InChIKeyFZRGZPXEOOQXIR-UHFFFAOYSA-N
XLogP2.54
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (CID 136654978) is tert-butyl 2-cyclopropyl-9-methyl-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-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCc2c1nc(C1CC1)[nH]c2=O.
What is the InChIKey of tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is FZRGZPXEOOQXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-10-9-20(16(22)23-17(2,3)4)8-7-12-13(10)18-14(11-5-6-11)19-15(12)21/h10-11H,5-9H2,1-4H3,(H,18,19,21).
What are the key properties of tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 2-cyclopropyl-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 319.41 g/mol, XLogP of 2.54, 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-9-methyl-4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 136654978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).