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

C32H30N8O — CID 71681992

IUPAC2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C32H30N8O/c1-32(39-27-15-9-8-14-26(27)28(41)40-32)24-16-18-25(19-17-24)35-31-37-29(33-20-22-10-4-2-5-11-22)36-30(38-31)34-21-23-12-6-3-7-13-23/h2-19,39H,20-21H2,1H3,(H,40,41)(H3,33,34,35,36,37,38)
InChIKeyVCNQNTRRAYZLIK-UHFFFAOYSA-N
MW542.65 g/mol
LogP5.87
Rot. Bonds9

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

2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681992) has the molecular formula C32H30N8O and a molecular weight of 542.65 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681992
Molecular FormulaC32H30N8O
Molecular Weight542.65 g/mol
Exact Mass542.25
IUPAC Name2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C32H30N8O/c1-32(39-27-15-9-8-14-26(27)28(41)40-32)24-16-18-25(19-17-24)35-31-37-29(33-20-22-10-4-2-5-11-22)36-30(38-31)34-21-23-12-6-3-7-13-23/h2-19,39H,20-21H2,1H3,(H,40,41)(H3,33,34,35,36,37,38)
InChIKeyVCNQNTRRAYZLIK-UHFFFAOYSA-N
XLogP5.87
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.65
LogP ≤ 55.87
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(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681992) is 2-[4-[[4,6-bis(benzylamino)-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(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(NCc4ccccc4)nc(NCc4ccccc4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is VCNQNTRRAYZLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N8O/c1-32(39-27-15-9-8-14-26(27)28(41)40-32)24-16-18-25(19-17-24)35-31-37-29(33-20-22-10-4-2-5-11-22)36-30(38-31)34-21-23-12-6-3-7-13-23/h2-19,39H,20-21H2,1H3,(H,40,41)(H3,33,34,35,36,37,38).
What are the key properties of 2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 542.65 g/mol, XLogP of 5.87, 9 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(benzylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).