N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine

C14H18ClN3O2 — CID 22692586

IUPACN-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCNc1nc(Cl)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H18ClN3O2/c1-4-5-6-16-13-9-7-11(19-2)12(20-3)8-10(9)17-14(15)18-13/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyJWAQAAMGSHFISA-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.51
Rot. Bonds6

About N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine

N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine (PubChem CID 22692586) has the molecular formula C14H18ClN3O2 and a molecular weight of 295.77 g/mol. Its IUPAC name is N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
PubChem CID22692586
Molecular FormulaC14H18ClN3O2
Molecular Weight295.77 g/mol
Exact Mass295.11
IUPAC NameN-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine
SMILESCCCCNc1nc(Cl)nc2cc(OC)c(OC)cc12
InChIInChI=1S/C14H18ClN3O2/c1-4-5-6-16-13-9-7-11(19-2)12(20-3)8-10(9)17-14(15)18-13/h7-8H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyJWAQAAMGSHFISA-UHFFFAOYSA-N
XLogP3.51
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The IUPAC name of N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine (CID 22692586) is N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine.
What is the SMILES notation for N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The canonical SMILES for N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine is CCCCNc1nc(Cl)nc2cc(OC)c(OC)cc12.
What is the InChIKey of N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine?
The InChIKey is JWAQAAMGSHFISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2/c1-4-5-6-16-13-9-7-11(19-2)12(20-3)8-10(9)17-14(15)18-13/h7-8H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine?
N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine has a molecular weight of 295.77 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-chloro-6,7-dimethoxyquinazolin-4-amine is sourced from PubChem (CID 22692586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).