ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

C18H27N3O6 — CID 66595206

IUPACethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCCCCOC(=O)NCC1CCc2nc(C(=O)OCC)c(O)c(=O)n2CC1
InChIInChI=1S/C18H27N3O6/c1-3-5-10-27-18(25)19-11-12-6-7-13-20-14(17(24)26-4-2)15(22)16(23)21(13)9-8-12/h12,22H,3-11H2,1-2H3,(H,19,25)
InChIKeyYGFRSXJTUYGXNQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.60
Rot. Bonds7

About ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate

ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 66595206) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID66595206
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Nameethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCCCCOC(=O)NCC1CCc2nc(C(=O)OCC)c(O)c(=O)n2CC1
InChIInChI=1S/C18H27N3O6/c1-3-5-10-27-18(25)19-11-12-6-7-13-20-14(17(24)26-4-2)15(22)16(23)21(13)9-8-12/h12,22H,3-11H2,1-2H3,(H,19,25)
InChIKeyYGFRSXJTUYGXNQ-UHFFFAOYSA-N
XLogP1.60
TPSA119.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 66595206) is ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is CCCCOC(=O)NCC1CCc2nc(C(=O)OCC)c(O)c(=O)n2CC1.
What is the InChIKey of ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is YGFRSXJTUYGXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-3-5-10-27-18(25)19-11-12-6-7-13-20-14(17(24)26-4-2)15(22)16(23)21(13)9-8-12/h12,22H,3-11H2,1-2H3,(H,19,25).
What are the key properties of ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[(butoxycarbonylamino)methyl]-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 66595206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).