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

C21H21ClN5O+ — CID 135690180

IUPAC(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-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]2c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O/c1-12-6-4-9-17(14(12)3)24-20-25-19(15-7-5-8-16(22)11-15)27-18(28)10-13(2)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)/p+1/t19-/m1/s1
InChIKeyYXGKKXFGRQDMNQ-LJQANCHMSA-O
MW394.89 g/mol
LogP2.34
Rot. Bonds2

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

(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one (PubChem CID 135690180) has the molecular formula C21H21ClN5O+ and a molecular weight of 394.89 g/mol. Its IUPAC name is (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.

Molecular Properties

Compound Name(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
PubChem CID135690180
Molecular FormulaC21H21ClN5O+
Molecular Weight394.89 g/mol
Exact Mass394.14
IUPAC Name(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-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]2c1cccc(Cl)c1
InChIInChI=1S/C21H20ClN5O/c1-12-6-4-9-17(14(12)3)24-20-25-19(15-7-5-8-16(22)11-15)27-18(28)10-13(2)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)/p+1/t19-/m1/s1
InChIKeyYXGKKXFGRQDMNQ-LJQANCHMSA-O
XLogP2.34
TPSA72.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.89
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(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)-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-(2,4-dimethylanilino)-4-(4-fluorophenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one
CID 135703954
(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
2-(2,3-dimethylanilino)-4-(2-methoxyphenyl)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135584843
7-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662905
(4S)-4-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 989757
(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
2-(4-chloroanilino)-8-methyl-4-pyridin-3-yl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644678
2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 135644743
8-methyl-2-(4-methylanilino)-4-phenyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
CID 666579

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The IUPAC name of (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) is (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one.
What is the SMILES notation for (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The canonical SMILES for (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-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]2c1cccc(Cl)c1.
What is the InChIKey of (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
The InChIKey is YXGKKXFGRQDMNQ-LJQANCHMSA-O. The full InChI is InChI=1S/C21H20ClN5O/c1-12-6-4-9-17(14(12)3)24-20-25-19(15-7-5-8-16(22)11-15)27-18(28)10-13(2)23-21(27)26-20/h4-11,19H,1-3H3,(H2,23,24,25,26)/p+1/t19-/m1/s1.
What are the key properties of (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one?
(4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one has a molecular weight of 394.89 g/mol, XLogP of 2.34, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-chlorophenyl)-2-(2,3-dimethylanilino)-8-methyl-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-3-ium-6-one is sourced from PubChem (CID 135690180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).