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

C19H14Cl3N5O — CID 4860396

IUPAC4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=NC2c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N5O/c1-10-9-15(28)27-17(11-5-7-12(20)8-6-11)25-18(26-19(27)23-10)24-14-4-2-3-13(21)16(14)22/h2-9,17H,1H3,(H2,23,24,25,26)
InChIKeyRJOOFVMJSUPQQT-UHFFFAOYSA-N
MW434.71 g/mol
LogP4.95
Rot. Bonds2

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

4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 4860396) has the molecular formula C19H14Cl3N5O and a molecular weight of 434.71 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID4860396
Molecular FormulaC19H14Cl3N5O
Molecular Weight434.71 g/mol
Exact Mass433.03
IUPAC Name4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=NC2c1ccc(Cl)cc1
InChIInChI=1S/C19H14Cl3N5O/c1-10-9-15(28)27-17(11-5-7-12(20)8-6-11)25-18(26-19(27)23-10)24-14-4-2-3-13(21)16(14)22/h2-9,17H,1H3,(H2,23,24,25,26)
InChIKeyRJOOFVMJSUPQQT-UHFFFAOYSA-N
XLogP4.95
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.71
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 4860396) is 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1cc(=O)n2c(n1)NC(Nc1cccc(Cl)c1Cl)=NC2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is RJOOFVMJSUPQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl3N5O/c1-10-9-15(28)27-17(11-5-7-12(20)8-6-11)25-18(26-19(27)23-10)24-14-4-2-3-13(21)16(14)22/h2-9,17H,1H3,(H2,23,24,25,26).
What are the key properties of 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 434.71 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2,3-dichloroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 4860396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).