1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C20H28N4O2 — CID 66493136

IUPAC1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C20H28N4O2/c1-5-12-22-13-23(16-8-10-17(11-9-16)26-7-3)20-21-15(4)18(6-2)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3
InChIKeyFJBJENMCULXXRJ-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.29
Rot. Bonds6

About 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493136) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493136
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(CC)c(=O)n2C1
InChIInChI=1S/C20H28N4O2/c1-5-12-22-13-23(16-8-10-17(11-9-16)26-7-3)20-21-15(4)18(6-2)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3
InChIKeyFJBJENMCULXXRJ-UHFFFAOYSA-N
XLogP3.29
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493136) is 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(CC)c(=O)n2C1.
What is the InChIKey of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FJBJENMCULXXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-12-22-13-23(16-8-10-17(11-9-16)26-7-3)20-21-15(4)18(6-2)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3.
What are the key properties of 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 356.47 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-7-ethyl-8-methyl-3-propyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).