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

C21H21FN5O+ — CID 135703954

IUPAC(4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1ccc(NC2=[NH+][C@H](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)/p+1/t19-/m0/s1
InChIKeyBBTWRJXZHONWPO-IBGZPJMESA-O
MW378.43 g/mol
LogP1.83
Rot. Bonds2

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

(4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135703954) has the molecular formula C21H21FN5O+ and a molecular weight of 378.43 g/mol. Its IUPAC name is (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135703954
Molecular FormulaC21H21FN5O+
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name(4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCc1ccc(NC2=[NH+][C@H](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)/p+1/t19-/m0/s1
InChIKeyBBTWRJXZHONWPO-IBGZPJMESA-O
XLogP1.83
TPSA72.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-fluorophenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135797904
(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135760244
(4R)-2-(2,3-dimethylanilino)-8-methyl-4-(4-propan-2-ylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135745622
(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135690180
(4S)-8-methyl-2-(3-methylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135763711
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
4-(4-hydroxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 667321
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
(4S)-2-(2,3-dihydroindol-1-yl)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136861383
(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885
2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135629035

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (CID 135703954) is (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is Cc1ccc(NC2=[NH+][C@H](c3ccc(F)cc3)n3c(nc(C)cc3=O)N2)c(C)c1.
What is the InChIKey of (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is BBTWRJXZHONWPO-IBGZPJMESA-O. 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)/p+1/t19-/m0/s1.
What are the key properties of (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 378.43 g/mol, XLogP of 1.83, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135703954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).