7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C21H29N5O2 — CID 42653274

IUPAC7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C21H29N5O2/c1-16-4-6-19(7-5-16)25-14-24(9-8-23-10-12-28-13-11-23)15-26-20(27)17(2)18(3)22-21(25)26/h4-7H,8-15H2,1-3H3
InChIKeyLWFZZBFGXBSPGG-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.87
Rot. Bonds4

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

7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 42653274) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID42653274
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(C)c3=O)cc1
InChIInChI=1S/C21H29N5O2/c1-16-4-6-19(7-5-16)25-14-24(9-8-23-10-12-28-13-11-23)15-26-20(27)17(2)18(3)22-21(25)26/h4-7H,8-15H2,1-3H3
InChIKeyLWFZZBFGXBSPGG-UHFFFAOYSA-N
XLogP1.87
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 42653274) is 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(N2CN(CCN3CCOCC3)Cn3c2nc(C)c(C)c3=O)cc1.
What is the InChIKey of 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is LWFZZBFGXBSPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16-4-6-19(7-5-16)25-14-24(9-8-23-10-12-28-13-11-23)15-26-20(27)17(2)18(3)22-21(25)26/h4-7H,8-15H2,1-3H3.
What are the key properties of 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 383.50 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-1-(4-methylphenyl)-3-(2-morpholin-4-ylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 42653274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).