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

C22H24N5O2+ — CID 135760244

IUPAC(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCOc1cccc([C@@H]2[NH+]=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C22H23N5O2/c1-13-8-9-18(14(2)10-13)24-21-25-20(16-6-5-7-17(12-16)29-4)27-19(28)11-15(3)23-22(27)26-21/h5-12,20H,1-4H3,(H2,23,24,25,26)/p+1/t20-/m1/s1
InChIKeyHJPQNKRXWKKENN-HXUWFJFHSA-O
MW390.47 g/mol
LogP1.70
Rot. Bonds3

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

(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135760244) has the molecular formula C22H24N5O2+ and a molecular weight of 390.47 g/mol. Its IUPAC name is (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135760244
Molecular FormulaC22H24N5O2+
Molecular Weight390.47 g/mol
Exact Mass390.19
IUPAC Name(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCOc1cccc([C@@H]2[NH+]=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1
InChIInChI=1S/C22H23N5O2/c1-13-8-9-18(14(2)10-13)24-21-25-20(16-6-5-7-17(12-16)29-4)27-19(28)11-15(3)23-22(27)26-21/h5-12,20H,1-4H3,(H2,23,24,25,26)/p+1/t20-/m1/s1
InChIKeyHJPQNKRXWKKENN-HXUWFJFHSA-O
XLogP1.70
TPSA82.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(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
(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
4-(3-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135736159
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
(4S)-4-(3,4-dihydroxyphenyl)-2-(2,4-dimethoxyanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136768778
2-N-(2,4-dimethylphenyl)-4-N-(3-methoxyphenyl)-6-methyl-1,3,5-triazine-2,4-diamine
CID 10520798
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579
(4S)-2-(2-methoxyanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135601553
2-(4-methoxyanilino)-8-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838574
(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135577664
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374

Frequently Asked Questions

What is the IUPAC name of (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (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) is (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is COc1cccc([C@@H]2[NH+]=C(Nc3ccc(C)cc3C)Nc3nc(C)cc(=O)n32)c1.
What is the InChIKey of (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is HJPQNKRXWKKENN-HXUWFJFHSA-O. The full InChI is InChI=1S/C22H23N5O2/c1-13-8-9-18(14(2)10-13)24-21-25-20(16-6-5-7-17(12-16)29-4)27-19(28)11-15(3)23-22(27)26-21/h5-12,20H,1-4H3,(H2,23,24,25,26)/p+1/t20-/m1/s1.
What are the key properties of (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 390.47 g/mol, XLogP of 1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-(2,4-dimethylanilino)-4-(3-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135760244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).