2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

C20H18ClN5OS — CID 135644743

IUPAC2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N=C(Nc3ccccc3Cl)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C20H18ClN5OS/c1-12-11-17(27)26-18(13-7-9-14(28-2)10-8-13)24-19(25-20(26)22-12)23-16-6-4-3-5-15(16)21/h3-11,18H,1-2H3,(H2,22,23,24,25)
InChIKeyNYDNKYSOGOKVRM-UHFFFAOYSA-N
MW411.92 g/mol
LogP4.37
Rot. Bonds3

About 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one

2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135644743) has the molecular formula C20H18ClN5OS and a molecular weight of 411.92 g/mol. Its IUPAC name is 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135644743
Molecular FormulaC20H18ClN5OS
Molecular Weight411.92 g/mol
Exact Mass411.09
IUPAC Name2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N=C(Nc3ccccc3Cl)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C20H18ClN5OS/c1-12-11-17(27)26-18(13-7-9-14(28-2)10-8-13)24-19(25-20(26)22-12)23-16-6-4-3-5-15(16)21/h3-11,18H,1-2H3,(H2,22,23,24,25)
InChIKeyNYDNKYSOGOKVRM-UHFFFAOYSA-N
XLogP4.37
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.92
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135644743) is 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CSc1ccc(C2N=C(Nc3ccccc3Cl)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is NYDNKYSOGOKVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5OS/c1-12-11-17(27)26-18(13-7-9-14(28-2)10-8-13)24-19(25-20(26)22-12)23-16-6-4-3-5-15(16)21/h3-11,18H,1-2H3,(H2,22,23,24,25).
What are the key properties of 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 411.92 g/mol, XLogP of 4.37, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-8-methyl-4-(4-methylsulfanylphenyl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135644743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).