6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine

C13H14N4O2S — CID 107296771

IUPAC6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCC3CCSC3)c2c1
InChIInChI=1S/C13H14N4O2S/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)14-6-9-3-4-20-7-9/h1-2,5,8-9H,3-4,6-7H2,(H,14,15,16)
InChIKeyRMUSQVBTBBQJKH-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.70
Rot. Bonds4

About 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine

6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine (PubChem CID 107296771) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
PubChem CID107296771
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2ncnc(NCC3CCSC3)c2c1
InChIInChI=1S/C13H14N4O2S/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)14-6-9-3-4-20-7-9/h1-2,5,8-9H,3-4,6-7H2,(H,14,15,16)
InChIKeyRMUSQVBTBBQJKH-UHFFFAOYSA-N
XLogP2.70
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
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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Related Compounds

3-[[(6-nitroquinazolin-4-yl)amino]methyl]cyclobutan-1-ol
CID 66006571
6-nitro-N-(thiolan-3-ylmethyl)-1,3-benzoxazol-2-amine
CID 107296777
N-(morpholin-2-ylmethyl)-6-nitroquinazolin-4-amine
CID 115324125
1-cyclopropyl-N-(6-nitroquinazolin-4-yl)ethane-1,2-diamine
CID 65188725
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
6-nitro-N-(2-pyrrolidin-1-ylethyl)quinazolin-4-amine
CID 64588867
6-nitro-N-(thiophen-3-ylmethyl)quinazolin-4-amine
CID 64590260
N-(1-cyclopropylbutan-2-yl)-6-nitroquinazolin-4-amine
CID 64589271
2-[(6-nitroquinazolin-4-yl)amino]ethanesulfonamide
CID 64584909
N-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]methanesulfonamide
CID 64584908
N,N-dimethyl-4-[2-[(6-nitroquinazolin-4-yl)amino]ethyl]benzamide
CID 71378888
1-N-ethyl-5-nitro-3-N-(thiolan-3-ylmethyl)benzene-1,3-diamine
CID 107298734

Frequently Asked Questions

What is the IUPAC name of 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine?
The IUPAC name of 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine (CID 107296771) is 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine.
What is the SMILES notation for 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine?
The canonical SMILES for 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine is O=[N+]([O-])c1ccc2ncnc(NCC3CCSC3)c2c1.
What is the InChIKey of 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine?
The InChIKey is RMUSQVBTBBQJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c18-17(19)10-1-2-12-11(5-10)13(16-8-15-12)14-6-9-3-4-20-7-9/h1-2,5,8-9H,3-4,6-7H2,(H,14,15,16).
What are the key properties of 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine?
6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine has a molecular weight of 290.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-N-(thiolan-3-ylmethyl)quinazolin-4-amine is sourced from PubChem (CID 107296771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).