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

C25H30N4O2 — CID 66493149

IUPAC7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCC(C)C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-18(2)14-15-27-16-28(25-26-20(4)19(3)24(30)29(25)17-27)21-10-12-23(13-11-21)31-22-8-6-5-7-9-22/h5-13,18H,14-17H2,1-4H3
InChIKeyWTUBDXKDHFVKBL-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.07
Rot. Bonds6

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

7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493149) has the molecular formula C25H30N4O2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493149
Molecular FormulaC25H30N4O2
Molecular Weight418.54 g/mol
Exact Mass418.24
IUPAC Name7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1C)CN(CCC(C)C)CN2c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C25H30N4O2/c1-18(2)14-15-27-16-28(25-26-20(4)19(3)24(30)29(25)17-27)21-10-12-23(13-11-21)31-22-8-6-5-7-9-22/h5-13,18H,14-17H2,1-4H3
InChIKeyWTUBDXKDHFVKBL-UHFFFAOYSA-N
XLogP5.07
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493149) is 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1C)CN(CCC(C)C)CN2c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WTUBDXKDHFVKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O2/c1-18(2)14-15-27-16-28(25-26-20(4)19(3)24(30)29(25)17-27)21-10-12-23(13-11-21)31-22-8-6-5-7-9-22/h5-13,18H,14-17H2,1-4H3.
What are the key properties of 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 418.54 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-(3-methylbutyl)-1-(4-phenoxyphenyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).