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

C14H21N3O3 — CID 155686697

IUPACtert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H21N3O3/c1-9-15-11-6-5-7-17(8-10(11)12(18)16-9)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyLMJIGLSEGXNFBI-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.76
Rot. Bonds

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

tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate (PubChem CID 155686697) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
PubChem CID155686697
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Nametert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate
SMILESCc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CCC2
InChIInChI=1S/C14H21N3O3/c1-9-15-11-6-5-7-17(8-10(11)12(18)16-9)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18)
InChIKeyLMJIGLSEGXNFBI-UHFFFAOYSA-N
XLogP1.76
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The IUPAC name of tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate (CID 155686697) is tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The canonical SMILES for tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate is Cc1nc2c(c(=O)[nH]1)CN(C(=O)OC(C)(C)C)CCC2.
What is the InChIKey of tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
The InChIKey is LMJIGLSEGXNFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9-15-11-6-5-7-17(8-10(11)12(18)16-9)13(19)20-14(2,3)4/h5-8H2,1-4H3,(H,15,16,18).
What are the key properties of tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate?
tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-4-oxo-5,7,8,9-tetrahydro-3H-pyrimido[5,4-c]azepine-6-carboxylate is sourced from PubChem (CID 155686697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).