3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol

C20H22N4O3 — CID 166636614

IUPAC3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1c(Nc2nc(NCCCO)c3ccccc3n2)ccc2c1OCCO2
InChIInChI=1S/C20H22N4O3/c1-13-15(7-8-17-18(13)27-12-11-26-17)22-20-23-16-6-3-2-5-14(16)19(24-20)21-9-4-10-25/h2-3,5-8,25H,4,9-12H2,1H3,(H2,21,22,23,24)
InChIKeyFOBKTZGXWRFSGR-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.25
Rot. Bonds6

About 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol

3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (PubChem CID 166636614) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
PubChem CID166636614
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol
SMILESCc1c(Nc2nc(NCCCO)c3ccccc3n2)ccc2c1OCCO2
InChIInChI=1S/C20H22N4O3/c1-13-15(7-8-17-18(13)27-12-11-26-17)22-20-23-16-6-3-2-5-14(16)19(24-20)21-9-4-10-25/h2-3,5-8,25H,4,9-12H2,1H3,(H2,21,22,23,24)
InChIKeyFOBKTZGXWRFSGR-UHFFFAOYSA-N
XLogP3.25
TPSA88.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol (CID 166636614) is 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is Cc1c(Nc2nc(NCCCO)c3ccccc3n2)ccc2c1OCCO2.
What is the InChIKey of 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
The InChIKey is FOBKTZGXWRFSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-15(7-8-17-18(13)27-12-11-26-17)22-20-23-16-6-3-2-5-14(16)19(24-20)21-9-4-10-25/h2-3,5-8,25H,4,9-12H2,1H3,(H2,21,22,23,24).
What are the key properties of 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol?
3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol has a molecular weight of 366.42 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)amino]quinazolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 166636614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).