methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

C12H16N2O4 — CID 91152388

IUPACmethyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCc1c(C(=O)OC)nc2n(c1=O)CCOCC2
InChIInChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h3-7H2,1-2H3
InChIKeyRMTXUOGTLNUFCS-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.17
Rot. Bonds2

About methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate

methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (PubChem CID 91152388) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
PubChem CID91152388
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
SMILESCCc1c(C(=O)OC)nc2n(c1=O)CCOCC2
InChIInChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h3-7H2,1-2H3
InChIKeyRMTXUOGTLNUFCS-UHFFFAOYSA-N
XLogP0.17
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate with MolForge

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Related Compounds

Ethyl 2-[1-(2-ethoxy-2-oxoethyl)-5-ethyl-2-methyl-6-oxopyrimidin-4-yl]acetate
CID 4994257
Methyl 3,6,10-trimethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 90687250
Methyl 4-oxo-3-propyl-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate
CID 91070308
3-Ethyl-4-oxo-6,7,8,10-tetrahydropyrimido[2,1-c][1,4]oxazepine-2-carboxylic acid
CID 140506413
ethyl (2,3-dimethyl-4-oxo-3,4,5,6,8,9-hexahydro-7H-pyrimido[4,5-d]azepin-7-yl)acetate
CID 50953421

Frequently Asked Questions

What is the IUPAC name of methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The IUPAC name of methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate (CID 91152388) is methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate.
What is the SMILES notation for methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The canonical SMILES for methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is CCc1c(C(=O)OC)nc2n(c1=O)CCOCC2.
What is the InChIKey of methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
The InChIKey is RMTXUOGTLNUFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-3-8-10(12(16)17-2)13-9-4-6-18-7-5-14(9)11(8)15/h3-7H2,1-2H3.
What are the key properties of methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate?
methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-ethyl-4-oxo-6,7,9,10-tetrahydropyrimido[1,2-d][1,4]oxazepine-2-carboxylate is sourced from PubChem (CID 91152388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).