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

C28H26Cl2N4O — CID 66493526

IUPAC7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCc1ccccc1)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N4O/c1-20-24(16-22-10-6-3-7-11-22)27(35)34-19-32(15-14-21-8-4-2-5-9-21)18-33(28(34)31-20)26-13-12-23(29)17-25(26)30/h2-13,17H,14-16,18-19H2,1H3
InChIKeyKFZVEFYUZUMNDB-UHFFFAOYSA-N
MW505.45 g/mol
LogP6.06
Rot. Bonds6

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

7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66493526) has the molecular formula C28H26Cl2N4O and a molecular weight of 505.45 g/mol. Its IUPAC name is 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66493526
Molecular FormulaC28H26Cl2N4O
Molecular Weight505.45 g/mol
Exact Mass504.15
IUPAC Name7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(CCc1ccccc1)CN2c1ccc(Cl)cc1Cl
InChIInChI=1S/C28H26Cl2N4O/c1-20-24(16-22-10-6-3-7-11-22)27(35)34-19-32(15-14-21-8-4-2-5-9-21)18-33(28(34)31-20)26-13-12-23(29)17-25(26)30/h2-13,17H,14-16,18-19H2,1H3
InChIKeyKFZVEFYUZUMNDB-UHFFFAOYSA-N
XLogP6.06
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.45
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66493526) is 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1Cc1ccccc1)CN(CCc1ccccc1)CN2c1ccc(Cl)cc1Cl.
What is the InChIKey of 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is KFZVEFYUZUMNDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2N4O/c1-20-24(16-22-10-6-3-7-11-22)27(35)34-19-32(15-14-21-8-4-2-5-9-21)18-33(28(34)31-20)26-13-12-23(29)17-25(26)30/h2-13,17H,14-16,18-19H2,1H3.
What are the key properties of 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 505.45 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-1-(2,4-dichlorophenyl)-8-methyl-3-(2-phenylethyl)-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66493526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).