N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine

C18H19ClN4O2 — CID 18326433

IUPACN-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2c1
InChIInChI=1S/C18H19ClN4O2/c19-17-20-15-2-1-13(23(24)25)6-14(15)16(21-17)22-18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,21,22)
InChIKeyYMVXDYFKVQPYFP-UHFFFAOYSA-N
MW358.83 g/mol
LogP4.57
Rot. Bonds3

About N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine

N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine (PubChem CID 18326433) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine.

Molecular Properties

Compound NameN-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
PubChem CID18326433
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC NameN-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine
SMILESO=[N+]([O-])c1ccc2nc(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2c1
InChIInChI=1S/C18H19ClN4O2/c19-17-20-15-2-1-13(23(24)25)6-14(15)16(21-17)22-18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,21,22)
InChIKeyYMVXDYFKVQPYFP-UHFFFAOYSA-N
XLogP4.57
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 54.57
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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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine?
The IUPAC name of N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine (CID 18326433) is N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine.
What is the SMILES notation for N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine?
The canonical SMILES for N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine is O=[N+]([O-])c1ccc2nc(Cl)nc(NC34CC5CC(CC(C5)C3)C4)c2c1.
What is the InChIKey of N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine?
The InChIKey is YMVXDYFKVQPYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-17-20-15-2-1-13(23(24)25)6-14(15)16(21-17)22-18-7-10-3-11(8-18)5-12(4-10)9-18/h1-2,6,10-12H,3-5,7-9H2,(H,20,21,22).
What are the key properties of N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine?
N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine has a molecular weight of 358.83 g/mol, XLogP of 4.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-chloro-6-nitroquinazolin-4-amine is sourced from PubChem (CID 18326433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).