3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C20H28N4O2 — CID 66492795

IUPAC3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(C)c(=O)n2C1
InChIInChI=1S/C20H28N4O2/c1-5-7-12-22-13-23(17-8-10-18(11-9-17)26-6-2)20-21-16(4)15(3)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3
InChIKeyURABYYABBGGZKV-UHFFFAOYSA-N
MW356.47 g/mol
LogP3.43
Rot. Bonds6

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

3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492795) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492795
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(C)c(=O)n2C1
InChIInChI=1S/C20H28N4O2/c1-5-7-12-22-13-23(17-8-10-18(11-9-17)26-6-2)20-21-16(4)15(3)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3
InChIKeyURABYYABBGGZKV-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one with MolForge

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Related Compounds

5-ethyl-2-[4-(4-methoxyphenyl)-1-piperazinyl]-6-methyl-4(3H)-pyrimidinone
CID 135491367
2-[(4-ethoxyphenyl)amino]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135399531
2-[4-(4-methoxyphenyl)piperazin-1-yl]-5,6,7,8-tetrahydroquinazolin-4(3H)-one
CID 135417609
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-4-one
CID 155522687
2-[4-(4,6-Diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]-1-morpholin-4-ylethanone
CID 284231
3-(4-ethoxyphenyl)-6-(4-phenylpiperazin-1-yl)pyrimidine-2,4(1H,3H)-dione
CID 3238249
9-[(4-Methoxyanilino)methyl]-2-morpholin-4-ylpyrido[1,2-a]pyrimidin-4-one
CID 122179696
Methyl {2-[(4-ethoxyphenyl)amino]-6-oxo-1,6-dihydropyrimidin-4-yl}acetate
CID 135399507
2-[(4-ethoxyphenyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-ol
CID 135402537
2-[4-(4-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 155518640
6,6-Difluoro-2-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydroquinazolin-4-one
CID 155528458
2-[4-(2-Methoxyphenyl)piperazin-1-yl]-3,5,7,8-tetrahydropyrano[4,3-d]pyrimidin-4-one
CID 155532212

Frequently Asked Questions

What is the IUPAC name of 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492795) is 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCCCN1CN(c2ccc(OCC)cc2)c2nc(C)c(C)c(=O)n2C1.
What is the InChIKey of 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is URABYYABBGGZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-5-7-12-22-13-23(17-8-10-18(11-9-17)26-6-2)20-21-16(4)15(3)19(25)24(20)14-22/h8-11H,5-7,12-14H2,1-4H3.
What are the key properties of 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 356.47 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-1-(4-ethoxyphenyl)-7,8-dimethyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).