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

C28H34N8O — CID 71681492

IUPAC2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C28H34N8O/c1-28(33-23-11-5-4-10-22(23)24(37)34-28)20-12-14-21(15-13-20)29-25-30-26(35-16-6-2-7-17-35)32-27(31-25)36-18-8-3-9-19-36/h4-5,10-15,33H,2-3,6-9,16-19H2,1H3,(H,34,37)(H,29,30,31,32)
InChIKeyFROYVZZBKRIVTP-UHFFFAOYSA-N
MW498.64 g/mol
LogP4.62
Rot. Bonds5

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

2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681492) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681492
Molecular FormulaC28H34N8O
Molecular Weight498.64 g/mol
Exact Mass498.29
IUPAC Name2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C28H34N8O/c1-28(33-23-11-5-4-10-22(23)24(37)34-28)20-12-14-21(15-13-20)29-25-30-26(35-16-6-2-7-17-35)32-27(31-25)36-18-8-3-9-19-36/h4-5,10-15,33H,2-3,6-9,16-19H2,1H3,(H,34,37)(H,29,30,31,32)
InChIKeyFROYVZZBKRIVTP-UHFFFAOYSA-N
XLogP4.62
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681492) is 2-[4-[[4,6-di(piperidin-1-yl)-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-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(N4CCCCC4)nc(N4CCCCC4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is FROYVZZBKRIVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O/c1-28(33-23-11-5-4-10-22(23)24(37)34-28)20-12-14-21(15-13-20)29-25-30-26(35-16-6-2-7-17-35)32-27(31-25)36-18-8-3-9-19-36/h4-5,10-15,33H,2-3,6-9,16-19H2,1H3,(H,34,37)(H,29,30,31,32).
What are the key properties of 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 498.64 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-di(piperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).