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

C22H26N4O3 — CID 66493108

IUPAC1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(Cc3ccco3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C22H26N4O3/c1-4-20-16(3)23-22-25(17-8-10-18(11-9-17)28-5-2)14-24(15-26(22)21(20)27)13-19-7-6-12-29-19/h6-12H,4-5,13-15H2,1-3H3
InChIKeyFBGQBYDVBPPKOV-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.67
Rot. Bonds6

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

1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493108) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493108
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCOc1ccc(N2CN(Cc3ccco3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C22H26N4O3/c1-4-20-16(3)23-22-25(17-8-10-18(11-9-17)28-5-2)14-24(15-26(22)21(20)27)13-19-7-6-12-29-19/h6-12H,4-5,13-15H2,1-3H3
InChIKeyFBGQBYDVBPPKOV-UHFFFAOYSA-N
XLogP3.67
TPSA63.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493108) is 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCOc1ccc(N2CN(Cc3ccco3)Cn3c2nc(C)c(CC)c3=O)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is FBGQBYDVBPPKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-4-20-16(3)23-22-25(17-8-10-18(11-9-17)28-5-2)14-24(15-26(22)21(20)27)13-19-7-6-12-29-19/h6-12H,4-5,13-15H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 394.48 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-7-ethyl-3-(furan-2-ylmethyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).