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

C24H26N6OS — CID 135645239

IUPAC8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C24H26N6OS/c1-17-16-21(31)30-22(18-8-10-20(32-2)11-9-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyMFCHGQFCJKATNA-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.42
Rot. Bonds3

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

8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (PubChem CID 135645239) has the molecular formula C24H26N6OS and a molecular weight of 446.58 g/mol. Its IUPAC name is 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.

Molecular Properties

Compound Name8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
PubChem CID135645239
Molecular FormulaC24H26N6OS
Molecular Weight446.58 g/mol
Exact Mass446.19
IUPAC Name8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one
SMILESCSc1ccc(C2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1
InChIInChI=1S/C24H26N6OS/c1-17-16-21(31)30-22(18-8-10-20(32-2)11-9-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27)
InChIKeyMFCHGQFCJKATNA-UHFFFAOYSA-N
XLogP3.42
TPSA65.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The IUPAC name of 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one (CID 135645239) is 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one.
What is the SMILES notation for 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The canonical SMILES for 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is CSc1ccc(C2N=C(N3CCN(c4ccccc4)CC3)Nc3nc(C)cc(=O)n32)cc1.
What is the InChIKey of 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
The InChIKey is MFCHGQFCJKATNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N6OS/c1-17-16-21(31)30-22(18-8-10-20(32-2)11-9-18)26-23(27-24(30)25-17)29-14-12-28(13-15-29)19-6-4-3-5-7-19/h3-11,16,22H,12-15H2,1-2H3,(H,25,26,27).
What are the key properties of 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one?
8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one has a molecular weight of 446.58 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(4-methylsulfanylphenyl)-2-(4-phenylpiperazin-1-yl)-1,4-dihydropyrimido[1,2-a][1,3,5]triazin-6-one is sourced from PubChem (CID 135645239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).