4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one

C21H26N8OS — CID 91272996

IUPAC4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one
SMILESCc1cc(C)c(NCc2cnc(Nc3nc(C)nc(N4CCNC(=O)C4)n3)s2)c(C)c1
InChIInChI=1S/C21H26N8OS/c1-12-7-13(2)18(14(3)8-12)23-9-16-10-24-21(31-16)28-19-25-15(4)26-20(27-19)29-6-5-22-17(30)11-29/h7-8,10,23H,5-6,9,11H2,1-4H3,(H,22,30)(H,24,25,26,27,28)
InChIKeyVBRVFMBCSWCXGX-UHFFFAOYSA-N
MW438.56 g/mol
LogP2.85
Rot. Bonds6

About 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one

4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one (PubChem CID 91272996) has the molecular formula C21H26N8OS and a molecular weight of 438.56 g/mol. Its IUPAC name is 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one.

Molecular Properties

Compound Name4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one
PubChem CID91272996
Molecular FormulaC21H26N8OS
Molecular Weight438.56 g/mol
Exact Mass438.20
IUPAC Name4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one
SMILESCc1cc(C)c(NCc2cnc(Nc3nc(C)nc(N4CCNC(=O)C4)n3)s2)c(C)c1
InChIInChI=1S/C21H26N8OS/c1-12-7-13(2)18(14(3)8-12)23-9-16-10-24-21(31-16)28-19-25-15(4)26-20(27-19)29-6-5-22-17(30)11-29/h7-8,10,23H,5-6,9,11H2,1-4H3,(H,22,30)(H,24,25,26,27,28)
InChIKeyVBRVFMBCSWCXGX-UHFFFAOYSA-N
XLogP2.85
TPSA107.96 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.56
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The IUPAC name of 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one (CID 91272996) is 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one.
What is the SMILES notation for 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The canonical SMILES for 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one is Cc1cc(C)c(NCc2cnc(Nc3nc(C)nc(N4CCNC(=O)C4)n3)s2)c(C)c1.
What is the InChIKey of 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one?
The InChIKey is VBRVFMBCSWCXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N8OS/c1-12-7-13(2)18(14(3)8-12)23-9-16-10-24-21(31-16)28-19-25-15(4)26-20(27-19)29-6-5-22-17(30)11-29/h7-8,10,23H,5-6,9,11H2,1-4H3,(H,22,30)(H,24,25,26,27,28).
What are the key properties of 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one?
4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one has a molecular weight of 438.56 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-6-[[5-[(2,4,6-trimethylanilino)methyl]-1,3-thiazol-2-yl]amino]-1,3,5-triazin-2-yl]piperazin-2-one is sourced from PubChem (CID 91272996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).