N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine

C16H23ClN4O2 — CID 22692934

IUPACN-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cc2nc(Cl)nc(NCCCCN(C)C)c2cc1OC
InChIInChI=1S/C16H23ClN4O2/c1-21(2)8-6-5-7-18-15-11-9-13(22-3)14(23-4)10-12(11)19-16(17)20-15/h9-10H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyLJWXBJNJNHUTSO-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.05
Rot. Bonds8

About N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine

N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine (PubChem CID 22692934) has the molecular formula C16H23ClN4O2 and a molecular weight of 338.84 g/mol. Its IUPAC name is N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine
PubChem CID22692934
Molecular FormulaC16H23ClN4O2
Molecular Weight338.84 g/mol
Exact Mass338.15
IUPAC NameN-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cc2nc(Cl)nc(NCCCCN(C)C)c2cc1OC
InChIInChI=1S/C16H23ClN4O2/c1-21(2)8-6-5-7-18-15-11-9-13(22-3)14(23-4)10-12(11)19-16(17)20-15/h9-10H,5-8H2,1-4H3,(H,18,19,20)
InChIKeyLJWXBJNJNHUTSO-UHFFFAOYSA-N
XLogP3.05
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine (CID 22692934) is N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine is COc1cc2nc(Cl)nc(NCCCCN(C)C)c2cc1OC.
What is the InChIKey of N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is LJWXBJNJNHUTSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4O2/c1-21(2)8-6-5-7-18-15-11-9-13(22-3)14(23-4)10-12(11)19-16(17)20-15/h9-10H,5-8H2,1-4H3,(H,18,19,20).
What are the key properties of N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine?
N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 338.84 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 22692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).