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

C32H44N10O3 — CID 71681656

IUPAC2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C32H44N10O3/c1-32(39-27-7-3-2-6-26(27)28(43)40-32)24-8-10-25(11-9-24)35-31-37-29(33-12-4-14-41-16-20-44-21-17-41)36-30(38-31)34-13-5-15-42-18-22-45-23-19-42/h2-3,6-11,39H,4-5,12-23H2,1H3,(H,40,43)(H3,33,34,35,36,37,38)
InChIKeyDXRSWXZSRRDGPG-UHFFFAOYSA-N
MW616.77 g/mol
LogP2.91
Rot. Bonds13

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

2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (PubChem CID 71681656) has the molecular formula C32H44N10O3 and a molecular weight of 616.77 g/mol. Its IUPAC name is 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
PubChem CID71681656
Molecular FormulaC32H44N10O3
Molecular Weight616.77 g/mol
Exact Mass616.36
IUPAC Name2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one
SMILESCC1(c2ccc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)cc2)NC(=O)c2ccccc2N1
InChIInChI=1S/C32H44N10O3/c1-32(39-27-7-3-2-6-26(27)28(43)40-32)24-8-10-25(11-9-24)35-31-37-29(33-12-4-14-41-16-20-44-21-17-41)36-30(38-31)34-13-5-15-42-18-22-45-23-19-42/h2-3,6-11,39H,4-5,12-23H2,1H3,(H,40,43)(H3,33,34,35,36,37,38)
InChIKeyDXRSWXZSRRDGPG-UHFFFAOYSA-N
XLogP2.91
TPSA140.83 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.77
LogP ≤ 52.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-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-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The IUPAC name of 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one (CID 71681656) is 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-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(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The canonical SMILES for 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is CC1(c2ccc(Nc3nc(NCCCN4CCOCC4)nc(NCCCN4CCOCC4)n3)cc2)NC(=O)c2ccccc2N1.
What is the InChIKey of 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
The InChIKey is DXRSWXZSRRDGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N10O3/c1-32(39-27-7-3-2-6-26(27)28(43)40-32)24-8-10-25(11-9-24)35-31-37-29(33-12-4-14-41-16-20-44-21-17-41)36-30(38-31)34-13-5-15-42-18-22-45-23-19-42/h2-3,6-11,39H,4-5,12-23H2,1H3,(H,40,43)(H3,33,34,35,36,37,38).
What are the key properties of 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one?
2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one has a molecular weight of 616.77 g/mol, XLogP of 2.91, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,6-bis(3-morpholin-4-ylpropylamino)-1,3,5-triazin-2-yl]amino]phenyl]-2-methyl-1,3-dihydroquinazolin-4-one is sourced from PubChem (CID 71681656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).