methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C18H26N4O5 — CID 90834832

About methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 90834832) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• PubChem CID: 90834832
• Molecular Formula: C18H26N4O5
• Molecular Weight: 378.43 g/mol
• Exact Mass: 378.19
• IUPAC Name: methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
• SMILES: COC(=O)c1nc2n(c(=O)c1C)C(C)CCCC2N(C)C(=O)C(=O)N(C)C
• InChI: InChI=1S/C18H26N4O5/c1-10-8-7-9-12(21(5)17(25)16(24)20(3)4)14-19-13(18(26)27-6)11(2)15(23)22(10)14/h10,12H,7-9H2,1-6H3
• InChIKey: NGQFJENGJZSGHA-UHFFFAOYSA-N
• XLogP: 0.67
• TPSA: 101.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.43
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The IUPAC name of methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 90834832) is methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

What is the SMILES notation for methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The canonical SMILES for methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is COC(=O)c1nc2n(c(=O)c1C)C(C)CCCC2N(C)C(=O)C(=O)N(C)C.

What is the InChIKey of methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

The InChIKey is NGQFJENGJZSGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-10-8-7-9-12(21(5)17(25)16(24)20(3)4)14-19-13(18(26)27-6)11(2)15(23)22(10)14/h10,12H,7-9H2,1-6H3.

What are the key properties of methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?

methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 10-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-3,6-dimethyl-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 90834832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).