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

C29H37N5O2 — CID 66492809

IUPAC7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C29H37N5O2/c1-3-24-10-12-26(13-11-24)33-21-32(15-7-14-31-16-18-36-19-17-31)22-34-28(35)27(23(2)30-29(33)34)20-25-8-5-4-6-9-25/h4-6,8-13H,3,7,14-22H2,1-2H3
InChIKeyONNZIBPBSMIEHC-UHFFFAOYSA-N
MW487.65 g/mol
LogP3.80
Rot. Bonds8

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

7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492809) has the molecular formula C29H37N5O2 and a molecular weight of 487.65 g/mol. Its IUPAC name is 7-benzyl-1-(4-ethylphenyl)-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-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492809
Molecular FormulaC29H37N5O2
Molecular Weight487.65 g/mol
Exact Mass487.29
IUPAC Name7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C29H37N5O2/c1-3-24-10-12-26(13-11-24)33-21-32(15-7-14-31-16-18-36-19-17-31)22-34-28(35)27(23(2)30-29(33)34)20-25-8-5-4-6-9-25/h4-6,8-13H,3,7,14-22H2,1-2H3
InChIKeyONNZIBPBSMIEHC-UHFFFAOYSA-N
XLogP3.80
TPSA53.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(4-ethylphenyl)-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-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492809) is 7-benzyl-1-(4-ethylphenyl)-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-(4-ethylphenyl)-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-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1ccc(N2CN(CCCN3CCOCC3)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is ONNZIBPBSMIEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N5O2/c1-3-24-10-12-26(13-11-24)33-21-32(15-7-14-31-16-18-36-19-17-31)22-34-28(35)27(23(2)30-29(33)34)20-25-8-5-4-6-9-25/h4-6,8-13H,3,7,14-22H2,1-2H3.
What are the key properties of 7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(4-ethylphenyl)-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 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(4-ethylphenyl)-8-methyl-3-(3-morpholin-4-ylpropyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).