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

C13H19N3O3 — CID 135965403

IUPACtert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-6-4-9-10(5-7-16)14-8-15-11(9)17/h8H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyOZMGOCHSZSRRBH-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.11
Rot. Bonds

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

tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 135965403) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
PubChem CID135965403
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2CC1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-6-4-9-10(5-7-16)14-8-15-11(9)17/h8H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyOZMGOCHSZSRRBH-UHFFFAOYSA-N
XLogP1.11
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 4-hydroxy-5H,6H,7H,8H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 135741723
Tert-butyl 3-(5-fluoropentyl)-4-oxo-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
CID 167834385
T-Butyl 4-hydroxy-7,8-dihydropyrido[4,3-D]pyrimidine-6(5H)-carboxylate
CID 135741713
2-methyl-7-pivaloyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136011114
8-methyl-4-oxo-4,5,6,8-tetrahydro-3H-pyrido[3,4-d]pyrimidine-7-carboxylic acid tert-butyl ester
CID 136158780
tert-Butyl 6-methyl-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxylate
CID 136158782
5-Methyl-4-oxo-3,4,5,7-tetrahydro-pyrrolo[3,4-d]pyrimidine-6-carboxylic acid tert-butyl ester
CID 136158783
tert-butyl 2-amino-4-hydroxy-5,8-dihydropyrido[3,4-d]pyrimidine-7(6H)-carboxylate
CID 136311441
7-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136327523
4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylic acid
CID 136334571
tert-butyl 4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
CID 136360793
CID 136363454
CID 136363454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate (CID 135965403) is tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2nc[nH]c(=O)c2CC1.
What is the InChIKey of tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is OZMGOCHSZSRRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-6-4-9-10(5-7-16)14-8-15-11(9)17/h8H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 135965403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).