ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate

C11H12ClN3O3 — CID 23739763

IUPACethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nc(Cl)c2O1
InChIInChI=1S/C11H12ClN3O3/c1-4-17-11(16)7-5(2)13-10-8(18-7)9(12)14-6(3)15-10/h4H2,1-3H3,(H,13,14,15)
InChIKeyLMRBORCIGFVEGY-UHFFFAOYSA-N
MW269.69 g/mol
LogP2.04
Rot. Bonds2

About ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate

ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate (PubChem CID 23739763) has the molecular formula C11H12ClN3O3 and a molecular weight of 269.69 g/mol. Its IUPAC name is ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate
PubChem CID23739763
Molecular FormulaC11H12ClN3O3
Molecular Weight269.69 g/mol
Exact Mass269.06
IUPAC Nameethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc(C)nc(Cl)c2O1
InChIInChI=1S/C11H12ClN3O3/c1-4-17-11(16)7-5(2)13-10-8(18-7)9(12)14-6(3)15-10/h4H2,1-3H3,(H,13,14,15)
InChIKeyLMRBORCIGFVEGY-UHFFFAOYSA-N
XLogP2.04
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.69
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate?
The IUPAC name of ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate (CID 23739763) is ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate?
The canonical SMILES for ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate is CCOC(=O)C1=C(C)Nc2nc(C)nc(Cl)c2O1.
What is the InChIKey of ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate?
The InChIKey is LMRBORCIGFVEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O3/c1-4-17-11(16)7-5(2)13-10-8(18-7)9(12)14-6(3)15-10/h4H2,1-3H3,(H,13,14,15).
What are the key properties of ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate?
ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate has a molecular weight of 269.69 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2,7-dimethyl-8H-pyrimido[5,4-b][1,4]oxazine-6-carboxylate is sourced from PubChem (CID 23739763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).