6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine

C17H17ClN4O — CID 166972075

IUPAC6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
SMILESCOc1cccc(Nc2ncnc3ccc(NCCCl)cc23)c1
InChIInChI=1S/C17H17ClN4O/c1-23-14-4-2-3-13(9-14)22-17-15-10-12(19-8-7-18)5-6-16(15)20-11-21-17/h2-6,9-11,19H,7-8H2,1H3,(H,20,21,22)
InChIKeyXMLZRFXOYPBHHW-UHFFFAOYSA-N
MW328.80 g/mol
LogP4.03
Rot. Bonds6

About 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine

6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine (PubChem CID 166972075) has the molecular formula C17H17ClN4O and a molecular weight of 328.80 g/mol. Its IUPAC name is 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine.

Molecular Properties

Compound Name6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
PubChem CID166972075
Molecular FormulaC17H17ClN4O
Molecular Weight328.80 g/mol
Exact Mass328.11
IUPAC Name6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine
SMILESCOc1cccc(Nc2ncnc3ccc(NCCCl)cc23)c1
InChIInChI=1S/C17H17ClN4O/c1-23-14-4-2-3-13(9-14)22-17-15-10-12(19-8-7-18)5-6-16(15)20-11-21-17/h2-6,9-11,19H,7-8H2,1H3,(H,20,21,22)
InChIKeyXMLZRFXOYPBHHW-UHFFFAOYSA-N
XLogP4.03
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-N-(3-methoxyphenyl)quinazolin-4-amine
CID 709498
7-methoxy-N-(3-methoxyphenyl)quinazolin-4-amine
CID 21003078
1-(3-acetylphenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569443
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
(2S)-2-chloro-1-[4-(3-methoxyanilino)quinazolin-6-yl]propan-1-one
CID 169450910
N-(3-ethynylphenyl)-6-methoxyquinazolin-4-amine;hydrochloride
CID 18925055
6-butoxy-N-(3-methoxyphenyl)-7-methylquinazolin-4-amine
CID 142857826
5-fluoro-N-(3-methoxyphenyl)quinazolin-4-amine
CID 141103872
N-[1-[(3-fluorophenyl)methyl]indazol-5-yl]-6-methoxyquinazolin-4-amine
CID 141314754
N-[3-(3-chlorophenoxy)phenyl]-6,7-dimethoxyquinazolin-4-amine
CID 122628510
6-chloro-4-N-(3-methoxyphenyl)pyrimidine-4,5-diamine
CID 11694491
N'-(3,4-dichlorophenyl)-N-(3-methoxyphenyl)ethane-1,2-diamine
CID 54805981

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine?
The IUPAC name of 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine (CID 166972075) is 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine.
What is the SMILES notation for 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine?
The canonical SMILES for 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine is COc1cccc(Nc2ncnc3ccc(NCCCl)cc23)c1.
What is the InChIKey of 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine?
The InChIKey is XMLZRFXOYPBHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O/c1-23-14-4-2-3-13(9-14)22-17-15-10-12(19-8-7-18)5-6-16(15)20-11-21-17/h2-6,9-11,19H,7-8H2,1H3,(H,20,21,22).
What are the key properties of 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine?
6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine has a molecular weight of 328.80 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(2-chloroethyl)-4-N-(3-methoxyphenyl)quinazoline-4,6-diamine is sourced from PubChem (CID 166972075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).