methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate

C16H15N5O4 — CID 3164076

IUPACmethyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate
SMILESCCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C16H15N5O4/c1-4-21-13-11(14(22)20(2)16(24)18-13)17-12(19-21)9-5-7-10(8-6-9)15(23)25-3/h5-8H,4H2,1-3H3
InChIKeyMFSAGTMHCKNNCQ-UHFFFAOYSA-N
MW341.33 g/mol
LogP0.31
Rot. Bonds3

About methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate

methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate (PubChem CID 3164076) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate
PubChem CID3164076
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Namemethyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate
SMILESCCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2
InChIInChI=1S/C16H15N5O4/c1-4-21-13-11(14(22)20(2)16(24)18-13)17-12(19-21)9-5-7-10(8-6-9)15(23)25-3/h5-8H,4H2,1-3H3
InChIKeyMFSAGTMHCKNNCQ-UHFFFAOYSA-N
XLogP0.31
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate?
The IUPAC name of methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate (CID 3164076) is methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate.
What is the SMILES notation for methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate?
The canonical SMILES for methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate is CCn1nc(-c2ccc(C(=O)OC)cc2)nc2c(=O)n(C)c(=O)nc1-2.
What is the InChIKey of methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate?
The InChIKey is MFSAGTMHCKNNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-4-21-13-11(14(22)20(2)16(24)18-13)17-12(19-21)9-5-7-10(8-6-9)15(23)25-3/h5-8H,4H2,1-3H3.
What are the key properties of methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate?
methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate has a molecular weight of 341.33 g/mol, XLogP of 0.31, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-ethyl-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl)benzoate is sourced from PubChem (CID 3164076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).