ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate

C14H20N2O4 — CID 58798975

IUPACethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCCC2(C)C
InChIInChI=1S/C14H20N2O4/c1-4-20-12(19)9-10(17)11(18)16-8-6-5-7-14(2,3)13(16)15-9/h17H,4-8H2,1-3H3
InChIKeyJXOGPBXEUROGLG-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.59
Rot. Bonds2

About ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate

ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate (PubChem CID 58798975) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate
PubChem CID58798975
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Nameethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate
SMILESCCOC(=O)c1nc2n(c(=O)c1O)CCCCC2(C)C
InChIInChI=1S/C14H20N2O4/c1-4-20-12(19)9-10(17)11(18)16-8-6-5-7-14(2,3)13(16)15-9/h17H,4-8H2,1-3H3
InChIKeyJXOGPBXEUROGLG-UHFFFAOYSA-N
XLogP1.59
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate?
The IUPAC name of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate (CID 58798975) is ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate is CCOC(=O)c1nc2n(c(=O)c1O)CCCCC2(C)C.
What is the InChIKey of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate?
The InChIKey is JXOGPBXEUROGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-4-20-12(19)9-10(17)11(18)16-8-6-5-7-14(2,3)13(16)15-9/h17H,4-8H2,1-3H3.
What are the key properties of ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate?
ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-10,10-dimethyl-4-oxo-6,7,8,9-tetrahydropyrimido[1,2-a]azepine-2-carboxylate is sourced from PubChem (CID 58798975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).