7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C29H37N5O2 — CID 66493623

IUPAC7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C29H37N5O2/c1-22-9-7-12-27(23(22)2)33-20-32(14-8-13-31-15-17-36-18-16-31)21-34-28(35)26(24(3)30-29(33)34)19-25-10-5-4-6-11-25/h4-7,9-12H,8,13-21H2,1-3H3
InChIKeyOMNYNQSVURYWPI-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.85
Rot. Bonds7

About 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493623) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493623
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C
InChIInChI=1S/C29H37N5O2/c1-22-9-7-12-27(23(22)2)33-20-32(14-8-13-31-15-17-36-18-16-31)21-34-28(35)26(24(3)30-29(33)34)19-25-10-5-4-6-11-25/h4-7,9-12H,8,13-21H2,1-3H3
InChIKeyOMNYNQSVURYWPI-UHFFFAOYSA-N
XLogP3.85
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493623) is 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)c1C.
What is the InChIKey of 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is OMNYNQSVURYWPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-22-9-7-12-27(23(22)2)33-20-32(14-8-13-31-15-17-36-18-16-31)21-34-28(35)26(24(3)30-29(33)34)19-25-10-5-4-6-11-25/h4-7,9-12H,8,13-21H2,1-3H3.
What are the key properties of 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 487.65 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(2,3-dimethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).