3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol

C13H14N4O3 — CID 66006571

IUPAC3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1ccc2ncnc(NCC3CC(O)C3)c2c1
InChIInChI=1S/C13H14N4O3/c18-10-3-8(4-10)6-14-13-11-5-9(17(19)20)1-2-12(11)15-7-16-13/h1-2,5,7-8,10,18H,3-4,6H2,(H,14,15,16)
InChIKeyDLZLATHGCTZPFY-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.72
Rot. Bonds4

About 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol

3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol (PubChem CID 66006571) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
PubChem CID66006571
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
SMILESO=[N+]([O-])c1ccc2ncnc(NCC3CC(O)C3)c2c1
InChIInChI=1S/C13H14N4O3/c18-10-3-8(4-10)6-14-13-11-5-9(17(19)20)1-2-12(11)15-7-16-13/h1-2,5,7-8,10,18H,3-4,6H2,(H,14,15,16)
InChIKeyDLZLATHGCTZPFY-UHFFFAOYSA-N
XLogP1.72
TPSA101.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol?
The IUPAC name of 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol (CID 66006571) is 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol is O=[N+]([O-])c1ccc2ncnc(NCC3CC(O)C3)c2c1.
What is the InChIKey of 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol?
The InChIKey is DLZLATHGCTZPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-10-3-8(4-10)6-14-13-11-5-9(17(19)20)1-2-12(11)15-7-16-13/h1-2,5,7-8,10,18H,3-4,6H2,(H,14,15,16).
What are the key properties of 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol?
3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol has a molecular weight of 274.28 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 66006571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).