2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

C26H34N8O — CID 71681820

IUPAC2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC(C)(C)Nc1nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)nc(NC(C)(C)C)n1
InChIInChI=1S/C26H34N8O/c1-24(2,3)33-22-28-21(29-23(30-22)34-25(4,5)6)27-17-14-12-16(13-15-17)26(7)31-19-11-9-8-10-18(19)20(35)32-26/h8-15,31H,1-7H3,(H,32,35)(H3,27,28,29,30,33,34)
InChIKeyZUFFGLHYDFODTA-UHFFFAOYSA-N
MW474.61 g/mol
LogP5.06
Rot. Bonds5

About 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one

2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681820) has the molecular formula C26H34N8O and a molecular weight of 474.61 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681820
Molecular FormulaC26H34N8O
Molecular Weight474.61 g/mol
Exact Mass474.29
IUPAC Name2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC(C)(C)Nc1nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)nc(NC(C)(C)C)n1
InChIInChI=1S/C26H34N8O/c1-24(2,3)33-22-28-21(29-23(30-22)34-25(4,5)6)27-17-14-12-16(13-15-17)26(7)31-19-11-9-8-10-18(19)20(35)32-26/h8-15,31H,1-7H3,(H,32,35)(H3,27,28,29,30,33,34)
InChIKeyZUFFGLHYDFODTA-UHFFFAOYSA-N
XLogP5.06
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 55.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681820) is 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC(C)(C)Nc1nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)nc(NC(C)(C)C)n1.
What is the InChIKey of 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is ZUFFGLHYDFODTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O/c1-24(2,3)33-22-28-21(29-23(30-22)34-25(4,5)6)27-17-14-12-16(13-15-17)26(7)31-19-11-9-8-10-18(19)20(35)32-26/h8-15,31H,1-7H3,(H,32,35)(H3,27,28,29,30,33,34).
What are the key properties of 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 474.61 g/mol, XLogP of 5.06, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis(tert-butylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).