3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol

C19H20N4O4 — CID 22269993

IUPAC3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
SMILESCC(Nc1ncnc2cc(OCCCO)c([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)22-19-15-10-17(23(25)26)18(27-9-5-8-24)11-16(15)20-12-21-19/h2-4,6-7,10-13,24H,5,8-9H2,1H3,(H,20,21,22)
InChIKeyQQHSXQIEIAJMPQ-UHFFFAOYSA-N
MW368.39 g/mol
LogP3.47
Rot. Bonds8

About 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol

3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol (PubChem CID 22269993) has the molecular formula C19H20N4O4 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
PubChem CID22269993
Molecular FormulaC19H20N4O4
Molecular Weight368.39 g/mol
Exact Mass368.15
IUPAC Name3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol
SMILESCC(Nc1ncnc2cc(OCCCO)c([N+](=O)[O-])cc12)c1ccccc1
InChIInChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)22-19-15-10-17(23(25)26)18(27-9-5-8-24)11-16(15)20-12-21-19/h2-4,6-7,10-13,24H,5,8-9H2,1H3,(H,20,21,22)
InChIKeyQQHSXQIEIAJMPQ-UHFFFAOYSA-N
XLogP3.47
TPSA110.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol?
The IUPAC name of 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol (CID 22269993) is 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol?
The canonical SMILES for 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol is CC(Nc1ncnc2cc(OCCCO)c([N+](=O)[O-])cc12)c1ccccc1.
What is the InChIKey of 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol?
The InChIKey is QQHSXQIEIAJMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4/c1-13(14-6-3-2-4-7-14)22-19-15-10-17(23(25)26)18(27-9-5-8-24)11-16(15)20-12-21-19/h2-4,6-7,10-13,24H,5,8-9H2,1H3,(H,20,21,22).
What are the key properties of 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol?
3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol has a molecular weight of 368.39 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-nitro-4-(1-phenylethylamino)quinazolin-7-yl]oxypropan-1-ol is sourced from PubChem (CID 22269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).