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

C21H20FN5O — CID 4890321

IUPAC2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1
InChIInChI=1S/C21H20FN5O/c1-12-4-9-17(13(2)10-12)24-20-25-19(15-5-7-16(22)8-6-15)27-18(28)11-14(3)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)
InChIKeyBBTWRJXZHONWPO-UHFFFAOYSA-N
MW377.42 g/mol
LogP3.75
Rot. Bonds2

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

2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 4890321) has the molecular formula C21H20FN5O and a molecular weight of 377.42 g/mol. Its IUPAC name is 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID4890321
Molecular FormulaC21H20FN5O
Molecular Weight377.42 g/mol
Exact Mass377.17
IUPAC Name2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1
InChIInChI=1S/C21H20FN5O/c1-12-4-9-17(13(2)10-12)24-20-25-19(15-5-7-16(22)8-6-15)27-18(28)11-14(3)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)
InChIKeyBBTWRJXZHONWPO-UHFFFAOYSA-N
XLogP3.75
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 4890321) is 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is Cc1ccc(NC2=NC(c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is BBTWRJXZHONWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O/c1-12-4-9-17(13(2)10-12)24-20-25-19(15-5-7-16(22)8-6-15)27-18(28)11-14(3)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26).
What are the key properties of 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 377.42 g/mol, XLogP of 3.75, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 4890321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).