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

C30H26N8O — CID 71681822

IUPAC2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C30H26N8O/c1-30(37-25-15-9-8-14-24(25)26(39)38-30)20-16-18-23(19-17-20)33-29-35-27(31-21-10-4-2-5-11-21)34-28(36-29)32-22-12-6-3-7-13-22/h2-19,37H,1H3,(H,38,39)(H3,31,32,33,34,35,36)
InChIKeyCDRNVJVNSKSPLI-UHFFFAOYSA-N
MW514.59 g/mol
LogP6.13
Rot. Bonds7

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

2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681822) has the molecular formula C30H26N8O and a molecular weight of 514.59 g/mol. Its IUPAC name is 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681822
Molecular FormulaC30H26N8O
Molecular Weight514.59 g/mol
Exact Mass514.22
IUPAC Name2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C30H26N8O/c1-30(37-25-15-9-8-14-24(25)26(39)38-30)20-16-18-23(19-17-20)33-29-35-27(31-21-10-4-2-5-11-21)34-28(36-29)32-22-12-6-3-7-13-22/h2-19,37H,1H3,(H,38,39)(H3,31,32,33,34,35,36)
InChIKeyCDRNVJVNSKSPLI-UHFFFAOYSA-N
XLogP6.13
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.59
LogP ≤ 56.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681822) is 2-[4-[(4,6-dianilino-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-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is CDRNVJVNSKSPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N8O/c1-30(37-25-15-9-8-14-24(25)26(39)38-30)20-16-18-23(19-17-20)33-29-35-27(31-21-10-4-2-5-11-21)34-28(36-29)32-22-12-6-3-7-13-22/h2-19,37H,1H3,(H,38,39)(H3,31,32,33,34,35,36).
What are the key properties of 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 514.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).