N-benzyl-2-chloro-6-nitroquinazolin-4-amine

C15H11ClN4O2 — CID 18326533

IUPACN-benzyl-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C15H11ClN4O2/c16-15-18-13-7-6-11(20(21)22)8-12(13)14(19-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyARBUACBHYTZHCH-UHFFFAOYSA-N
MW314.73 g/mol
LogP3.80
Rot. Bonds4

About N-benzyl-2-chloro-6-nitroquinazolin-4-amine

N-benzyl-2-chloro-6-nitroquinazolin-4-amine (PubChem CID 18326533) has the molecular formula C15H11ClN4O2 and a molecular weight of 314.73 g/mol. Its IUPAC name is N-benzyl-2-chloro-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-benzyl-2-chloro-6-nitroquinazolin-4-amine
PubChem CID18326533
Molecular FormulaC15H11ClN4O2
Molecular Weight314.73 g/mol
Exact Mass314.06
IUPAC NameN-benzyl-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccccc3)c2c1
InChIInChI=1S/C15H11ClN4O2/c16-15-18-13-7-6-11(20(21)22)8-12(13)14(19-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19)
InChIKeyARBUACBHYTZHCH-UHFFFAOYSA-N
XLogP3.80
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-6-nitroquinazolin-4-amine
CID 19709765
N-benzyl-6-nitroquinazolin-4-amine
CID 5328027
N-benzyl-2-imidazol-1-yl-6-nitroquinazolin-4-amine;hydrochloride
CID 19392308
N-benzyl-2-chloro-6-nitrothieno[2,3-d]pyrimidin-4-amine
CID 18460015
methyl 3-[(2-chloro-6-nitroquinazolin-4-yl)amino]propanoate
CID 121002279
2-chloro-6-nitro-N-(2-propoxyethyl)quinazolin-4-amine
CID 18326535
N-benzyl-5-nitro-1H-indazol-3-amine
CID 22567151
2,4-dichloro-6-nitroquinazoline
CID 12703366
2-chloro-6-nitro-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460536
2-chloro-6-ethyl-N-[(3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 18460434
2-N,4-N-dibenzyl-6-chloroquinazoline-2,4-diamine
CID 46224520
4-N-[(4-methoxyphenyl)methyl]-2-N,2-N-dimethyl-6-nitroquinazoline-2,4-diamine
CID 67337253

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-6-nitroquinazolin-4-amine?
The IUPAC name of N-benzyl-2-chloro-6-nitroquinazolin-4-amine (CID 18326533) is N-benzyl-2-chloro-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-benzyl-2-chloro-6-nitroquinazolin-4-amine?
The canonical SMILES for N-benzyl-2-chloro-6-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2nc(Cl)nc(NCc3ccccc3)c2c1.
What is the InChIKey of N-benzyl-2-chloro-6-nitroquinazolin-4-amine?
The InChIKey is ARBUACBHYTZHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN4O2/c16-15-18-13-7-6-11(20(21)22)8-12(13)14(19-15)17-9-10-4-2-1-3-5-10/h1-8H,9H2,(H,17,18,19).
What are the key properties of N-benzyl-2-chloro-6-nitroquinazolin-4-amine?
N-benzyl-2-chloro-6-nitroquinazolin-4-amine has a molecular weight of 314.73 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-6-nitroquinazolin-4-amine is sourced from PubChem (CID 18326533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).