3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C18H21N5O4 — CID 3164064

IUPAC3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCOc1cc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)ccc1OC(C)C
InChIInChI=1S/C18H21N5O4/c1-6-26-13-9-11(7-8-12(13)27-10(2)3)15-19-14-16(23(5)21-15)20-18(25)22(4)17(14)24/h7-10H,6H2,1-5H3
InChIKeyWIKMGXFUBZLDLF-UHFFFAOYSA-N
MW371.40 g/mol
LogP1.23
Rot. Bonds5

About 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 3164064) has the molecular formula C18H21N5O4 and a molecular weight of 371.40 g/mol. Its IUPAC name is 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID3164064
Molecular FormulaC18H21N5O4
Molecular Weight371.40 g/mol
Exact Mass371.16
IUPAC Name3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCOc1cc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)ccc1OC(C)C
InChIInChI=1S/C18H21N5O4/c1-6-26-13-9-11(7-8-12(13)27-10(2)3)15-19-14-16(23(5)21-15)20-18(25)22(4)17(14)24/h7-10H,6H2,1-5H3
InChIKeyWIKMGXFUBZLDLF-UHFFFAOYSA-N
XLogP1.23
TPSA101.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.40
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 3164064) is 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCOc1cc(-c2nc3c(=O)n(C)c(=O)nc-3n(C)n2)ccc1OC(C)C.
What is the InChIKey of 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is WIKMGXFUBZLDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4/c1-6-26-13-9-11(7-8-12(13)27-10(2)3)15-19-14-16(23(5)21-15)20-18(25)22(4)17(14)24/h7-10H,6H2,1-5H3.
What are the key properties of 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 371.40 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-propan-2-yloxyphenyl)-1,6-dimethylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 3164064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).