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

C13H19N3O4 — CID 66595240

IUPACethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCC(CN)CC2
InChIInChI=1S/C13H19N3O4/c1-2-20-13(19)10-11(17)12(18)16-6-5-8(7-14)3-4-9(16)15-10/h8,17H,2-7,14H2,1H3
InChIKeyBQTFGEQOLYDTPC-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.04
Rot. Bonds3

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

ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 66595240) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
PubChem CID66595240
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Nameethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCC(CN)CC2
InChIInChI=1S/C13H19N3O4/c1-2-20-13(19)10-11(17)12(18)16-6-5-8(7-14)3-4-9(16)15-10/h8,17H,2-7,14H2,1H3
InChIKeyBQTFGEQOLYDTPC-UHFFFAOYSA-N
XLogP0.04
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate (CID 66595240) is ethyl 8-(aminomethyl)-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-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCC(CN)CC2.
What is the InChIKey of ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is BQTFGEQOLYDTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-2-20-13(19)10-11(17)12(18)16-6-5-8(7-14)3-4-9(16)15-10/h8,17H,2-7,14H2,1H3.
What are the key properties of ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate?
ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 281.31 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(aminomethyl)-3-hydroxy-4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 66595240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).