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

C27H24ClFN4O — CID 66492776

IUPAC7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(Cc1ccccc1Cl)CN2c1ccc(F)cc1
InChIInChI=1S/C27H24ClFN4O/c1-19-24(15-20-7-3-2-4-8-20)26(34)33-18-31(16-21-9-5-6-10-25(21)28)17-32(27(33)30-19)23-13-11-22(29)12-14-23/h2-14H,15-18H2,1H3
InChIKeyIVJGVCUDPRPOFH-UHFFFAOYSA-N
MW474.97 g/mol
LogP5.50
Rot. Bonds5

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

7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 66492776) has the molecular formula C27H24ClFN4O and a molecular weight of 474.97 g/mol. Its IUPAC name is 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID66492776
Molecular FormulaC27H24ClFN4O
Molecular Weight474.97 g/mol
Exact Mass474.16
IUPAC Name7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1nc2n(c(=O)c1Cc1ccccc1)CN(Cc1ccccc1Cl)CN2c1ccc(F)cc1
InChIInChI=1S/C27H24ClFN4O/c1-19-24(15-20-7-3-2-4-8-20)26(34)33-18-31(16-21-9-5-6-10-25(21)28)17-32(27(33)30-19)23-13-11-22(29)12-14-23/h2-14H,15-18H2,1H3
InChIKeyIVJGVCUDPRPOFH-UHFFFAOYSA-N
XLogP5.50
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.97
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 66492776) is 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1nc2n(c(=O)c1Cc1ccccc1)CN(Cc1ccccc1Cl)CN2c1ccc(F)cc1.
What is the InChIKey of 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is IVJGVCUDPRPOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O/c1-19-24(15-20-7-3-2-4-8-20)26(34)33-18-31(16-21-9-5-6-10-25(21)28)17-32(27(33)30-19)23-13-11-22(29)12-14-23/h2-14H,15-18H2,1H3.
What are the key properties of 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 474.97 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-[(2-chlorophenyl)methyl]-1-(4-fluorophenyl)-8-methyl-2,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 66492776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).