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

C26H32N4O4 — CID 66492700

IUPAC3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCc1ccc(OC)c(OC)c1)CN2c1ccc(OC)cc1
InChIInChI=1S/C26H32N4O4/c1-6-22-18(2)27-26-29(20-8-10-21(32-3)11-9-20)16-28(17-30(26)25(22)31)14-13-19-7-12-23(33-4)24(15-19)34-5/h7-12,15H,6,13-14,16-17H2,1-5H3
InChIKeyHYJQLBOWVQMYKM-UHFFFAOYSA-N
MW464.57 g/mol
LogP3.75
Rot. Bonds8

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

3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492700) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-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-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492700
Molecular FormulaC26H32N4O4
Molecular Weight464.57 g/mol
Exact Mass464.24
IUPAC Name3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1c(C)nc2n(c1=O)CN(CCc1ccc(OC)c(OC)c1)CN2c1ccc(OC)cc1
InChIInChI=1S/C26H32N4O4/c1-6-22-18(2)27-26-29(20-8-10-21(32-3)11-9-20)16-28(17-30(26)25(22)31)14-13-19-7-12-23(33-4)24(15-19)34-5/h7-12,15H,6,13-14,16-17H2,1-5H3
InChIKeyHYJQLBOWVQMYKM-UHFFFAOYSA-N
XLogP3.75
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-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-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492700) is 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-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-methoxyphenyl)-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-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1c(C)nc2n(c1=O)CN(CCc1ccc(OC)c(OC)c1)CN2c1ccc(OC)cc1.
What is the InChIKey of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is HYJQLBOWVQMYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-6-22-18(2)27-26-29(20-8-10-21(32-3)11-9-20)16-28(17-30(26)25(22)31)14-13-19-7-12-23(33-4)24(15-19)34-5/h7-12,15H,6,13-14,16-17H2,1-5H3.
What are the key properties of 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 464.57 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,4-dimethoxyphenyl)ethyl]-7-ethyl-1-(4-methoxyphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).