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

C24H30N8O — CID 71681819

IUPAC2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCNc1nc(NCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C24H30N8O/c1-4-14-25-21-28-22(26-15-5-2)30-23(29-21)27-17-12-10-16(11-13-17)24(3)31-19-9-7-6-8-18(19)20(33)32-24/h6-13,31H,4-5,14-15H2,1-3H3,(H,32,33)(H3,25,26,27,28,29,30)
InChIKeyRWOUNBJBMNELOY-UHFFFAOYSA-N
MW446.56 g/mol
LogP4.29
Rot. Bonds9

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

2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681819) has the molecular formula C24H30N8O and a molecular weight of 446.56 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681819
Molecular FormulaC24H30N8O
Molecular Weight446.56 g/mol
Exact Mass446.25
IUPAC Name2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCCCNc1nc(NCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1
InChIInChI=1S/C24H30N8O/c1-4-14-25-21-28-22(26-15-5-2)30-23(29-21)27-17-12-10-16(11-13-17)24(3)31-19-9-7-6-8-18(19)20(33)32-24/h6-13,31H,4-5,14-15H2,1-3H3,(H,32,33)(H3,25,26,27,28,29,30)
InChIKeyRWOUNBJBMNELOY-UHFFFAOYSA-N
XLogP4.29
TPSA115.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 54.29
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(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681819) is 2-[4-[[4,6-bis(propylamino)-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(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CCCNc1nc(NCCC)nc(Nc2ccc(C3(C)NC(=O)c4ccccc4N3)cc2)n1.
What is the InChIKey of 2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is RWOUNBJBMNELOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O/c1-4-14-25-21-28-22(26-15-5-2)30-23(29-21)27-17-12-10-16(11-13-17)24(3)31-19-9-7-6-8-18(19)20(33)32-24/h6-13,31H,4-5,14-15H2,1-3H3,(H,32,33)(H3,25,26,27,28,29,30).
What are the key properties of 2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 446.56 g/mol, XLogP of 4.29, 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(propylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).