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

C21H22N5O3+ — CID 135795436

IUPAC(4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCOc1ccc(NC2=[NH+][C@H](c3ccccc3OC)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-12-18(27)26-19(16-6-4-5-7-17(16)29-3)24-20(25-21(26)22-13)23-14-8-10-15(28-2)11-9-14/h4-12,19H,1-3H3,(H2,22,23,24,25)/p+1/t19-/m0/s1
InChIKeyHIYGIAZKYLEVBU-IBGZPJMESA-O
MW392.44 g/mol
LogP1.09
Rot. Bonds4

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

(4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135795436) has the molecular formula C21H22N5O3+ and a molecular weight of 392.44 g/mol. Its IUPAC name is (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135795436
Molecular FormulaC21H22N5O3+
Molecular Weight392.44 g/mol
Exact Mass392.17
IUPAC Name(4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
SMILESCOc1ccc(NC2=[NH+][C@H](c3ccccc3OC)n3c(nc(C)cc3=O)N2)cc1
InChIInChI=1S/C21H21N5O3/c1-13-12-18(27)26-19(16-6-4-5-7-17(16)29-3)24-20(25-21(26)22-13)23-14-8-10-15(28-2)11-9-14/h4-12,19H,1-3H3,(H2,22,23,24,25)/p+1/t19-/m0/s1
InChIKeyHIYGIAZKYLEVBU-IBGZPJMESA-O
XLogP1.09
TPSA91.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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
4-(2-methoxyphenyl)-8-methyl-2-(4-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 4888374
(4S)-4-(2,5-dimethoxyphenyl)-2-(4-fluoroanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135577664
2-(4-methoxyanilino)-8-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838574
(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
(4S)-2-(2-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136906230
(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
2-(2,3-dimethylanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135584843
(4R)-2-(cyclohexylamino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 136835925
2-(2-methoxyanilino)-8-methyl-4-naphthalen-1-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135838573
(4S)-4-(4-methoxyphenyl)-8-methyl-2-(3-methylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135783534
(4R)-2-anilino-8-methyl-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135774885

Frequently Asked Questions

What is the IUPAC name of (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (CID 135795436) is (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is COc1ccc(NC2=[NH+][C@H](c3ccccc3OC)n3c(nc(C)cc3=O)N2)cc1.
What is the InChIKey of (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is HIYGIAZKYLEVBU-IBGZPJMESA-O. The full InChI is InChI=1S/C21H21N5O3/c1-13-12-18(27)26-19(16-6-4-5-7-17(16)29-3)24-20(25-21(26)22-13)23-14-8-10-15(28-2)11-9-14/h4-12,19H,1-3H3,(H2,22,23,24,25)/p+1/t19-/m0/s1.
What are the key properties of (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 392.44 g/mol, XLogP of 1.09, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-(4-methoxyanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135795436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).