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

C27H35N5O — CID 66492882

IUPAC7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C27H35N5O/c1-5-22-12-14-24(15-13-22)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-23-10-7-6-8-11-23/h6-8,10-15H,5,9,16-20H2,1-4H3
InChIKeyWEOBJWCKIUPLAA-UHFFFAOYSA-N
MW445.61 g/mol
LogP4.03
Rot. Bonds8

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

7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492882) has the molecular formula C27H35N5O and a molecular weight of 445.61 g/mol. Its IUPAC name is 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492882
Molecular FormulaC27H35N5O
Molecular Weight445.61 g/mol
Exact Mass445.28
IUPAC Name7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCCc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1
InChIInChI=1S/C27H35N5O/c1-5-22-12-14-24(15-13-22)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-23-10-7-6-8-11-23/h6-8,10-15H,5,9,16-20H2,1-4H3
InChIKeyWEOBJWCKIUPLAA-UHFFFAOYSA-N
XLogP4.03
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.61
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492882) is 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CCc1ccc(N2CN(CCCN(C)C)Cn3c2nc(C)c(Cc2ccccc2)c3=O)cc1.
What is the InChIKey of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is WEOBJWCKIUPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O/c1-5-22-12-14-24(15-13-22)31-19-30(17-9-16-29(3)4)20-32-26(33)25(21(2)28-27(31)32)18-23-10-7-6-8-11-23/h6-8,10-15H,5,9,16-20H2,1-4H3.
What are the key properties of 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 445.61 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[3-(dimethylamino)propyl]-1-(4-ethylphenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).