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

C27H34N4O3 — CID 66492815

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCc3ccc(OC)c(OC)c3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C27H34N4O3/c1-6-20-8-11-22(12-9-20)30-17-29(15-14-21-10-13-24(33-4)25(16-21)34-5)18-31-26(32)23(7-2)19(3)28-27(30)31/h8-13,16H,6-7,14-15,17-18H2,1-5H3
InChIKeyXGLNOWSMLBEWBZ-UHFFFAOYSA-N
MW462.59 g/mol
LogP4.31
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492815) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492815
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCc3ccc(OC)c(OC)c3)Cn3c2nc(C)c(CC)c3=O)cc1
InChIInChI=1S/C27H34N4O3/c1-6-20-8-11-22(12-9-20)30-17-29(15-14-21-10-13-24(33-4)25(16-21)34-5)18-31-26(32)23(7-2)19(3)28-27(30)31/h8-13,16H,6-7,14-15,17-18H2,1-5H3
InChIKeyXGLNOWSMLBEWBZ-UHFFFAOYSA-N
XLogP4.31
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492815) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1ccc(N2CN(CCc3ccc(OC)c(OC)c3)Cn3c2nc(C)c(CC)c3=O)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is XGLNOWSMLBEWBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-6-20-8-11-22(12-9-20)30-17-29(15-14-21-10-13-24(33-4)25(16-21)34-5)18-31-26(32)23(7-2)19(3)28-27(30)31/h8-13,16H,6-7,14-15,17-18H2,1-5H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 462.59 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).