7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine

C16H14ClN3 — CID 174276260

IUPAC7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine
SMILESC=CC1(Nc2ncnc3cc(Cl)ccc23)C=CC=CC1
InChIInChI=1S/C16H14ClN3/c1-2-16(8-4-3-5-9-16)20-15-13-7-6-12(17)10-14(13)18-11-19-15/h2-8,10-11H,1,9H2,(H,18,19,20)
InChIKeyXFMIQUOBJRHYGD-UHFFFAOYSA-N
MW283.76 g/mol
LogP4.14
Rot. Bonds3

About 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine

7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine (PubChem CID 174276260) has the molecular formula C16H14ClN3 and a molecular weight of 283.76 g/mol. Its IUPAC name is 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine
PubChem CID174276260
Molecular FormulaC16H14ClN3
Molecular Weight283.76 g/mol
Exact Mass283.09
IUPAC Name7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine
SMILESC=CC1(Nc2ncnc3cc(Cl)ccc23)C=CC=CC1
InChIInChI=1S/C16H14ClN3/c1-2-16(8-4-3-5-9-16)20-15-13-7-6-12(17)10-14(13)18-11-19-15/h2-8,10-11H,1,9H2,(H,18,19,20)
InChIKeyXFMIQUOBJRHYGD-UHFFFAOYSA-N
XLogP4.14
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
7-chloro-N-(4-propan-2-ylphenyl)quinazolin-4-amine
CID 1475072
7-chloro-N-(3-methylbutyl)quinazolin-4-amine;ethane
CID 156733545
7-chloro-N-[(2,4-dichlorophenyl)methyl]quinazolin-4-amine
CID 1490538
1-N-(7-chloroquinazolin-4-yl)-2-N-phenylpropane-1,2-diamine
CID 133346889
2-[(7-chloroquinazolin-4-yl)amino]-N,N-dimethylpropanamide
CID 42961075
2-[(7-chloroquinazolin-4-yl)amino]butan-1-ol
CID 86910047
1-(7-chloroquinazolin-4-yl)cyclopropan-1-amine
CID 105475082
7-chloro-N-[2-(3-chlorophenyl)propyl]quinazolin-4-amine
CID 166321938
2-[(7-chloroquinazolin-4-yl)amino]-1-cyclopentylethanol
CID 133307011
7-chloro-4-methylquinazoline;ethane
CID 142542904
1-[3-[[(7-chloroquinazolin-4-yl)amino]methyl]-3-fluoroazetidin-1-yl]-2-methylpropan-1-one
CID 167983059

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine?
The IUPAC name of 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine (CID 174276260) is 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine.
What is the SMILES notation for 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine?
The canonical SMILES for 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine is C=CC1(Nc2ncnc3cc(Cl)ccc23)C=CC=CC1.
What is the InChIKey of 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine?
The InChIKey is XFMIQUOBJRHYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3/c1-2-16(8-4-3-5-9-16)20-15-13-7-6-12(17)10-14(13)18-11-19-15/h2-8,10-11H,1,9H2,(H,18,19,20).
What are the key properties of 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine?
7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine has a molecular weight of 283.76 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(1-ethenylcyclohexa-2,4-dien-1-yl)quinazolin-4-amine is sourced from PubChem (CID 174276260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).