(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

C24H28N5O+ — CID 135745622

IUPAC(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
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=[NH+][C@@H]2c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27N5O/c1-14(2)18-9-11-19(12-10-18)22-27-23(26-20-8-6-7-15(3)17(20)5)28-24-25-16(4)13-21(30)29(22)24/h6-14,22H,1-5H3,(H2,25,26,27,28)/p+1/t22-/m0/s1
InChIKeyBWUQZXAOKISNMO-QFIPXVFZSA-O
MW402.52 g/mol
LogP2.81
Rot. Bonds3

About (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

(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 (PubChem CID 135745622) has the molecular formula C24H28N5O+ and a molecular weight of 402.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135745622
Molecular FormulaC24H28N5O+
Molecular Weight402.52 g/mol
Exact Mass402.23
IUPAC Name(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
SMILESCc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=[NH+][C@@H]2c1ccc(C(C)C)cc1
InChIInChI=1S/C24H27N5O/c1-14(2)18-9-11-19(12-10-18)22-27-23(26-20-8-6-7-15(3)17(20)5)28-24-25-16(4)13-21(30)29(22)24/h6-14,22H,1-5H3,(H2,25,26,27,28)/p+1/t22-/m0/s1
InChIKeyBWUQZXAOKISNMO-QFIPXVFZSA-O
XLogP2.81
TPSA72.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
4-(4-fluorophenyl)-8-methyl-2-(4-propan-2-ylanilino)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644607
2-(2,3-dimethylanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135584843
(4S)-8-methyl-2-(4-propan-2-ylanilino)-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 137031317
2-butylsulfanyl-N-(2,3-dimethylphenyl)-5-methyl-7-(4-propan-2-ylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660191
2-N-(2,3-dimethylphenyl)-6-methyl-4-N-propan-2-ylpyrimidine-2,4-diamine
CID 112907159
(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
N-butan-2-yl-2-(2,3-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109321464
N-[6-(2,3-dimethylanilino)-3-pyridinyl]-4-propan-2-ylbenzenesulfonamide
CID 113017322

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(=O)n2c(n1)NC(Nc1cccc(C)c1C)=[NH+][C@@H]2c1ccc(C(C)C)cc1.
What is the InChIKey of (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?
The InChIKey is BWUQZXAOKISNMO-QFIPXVFZSA-O. The full InChI is InChI=1S/C24H27N5O/c1-14(2)18-9-11-19(12-10-18)22-27-23(26-20-8-6-7-15(3)17(20)5)28-24-25-16(4)13-21(30)29(22)24/h6-14,22H,1-5H3,(H2,25,26,27,28)/p+1/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 402.52 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135745622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).