4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline

C19H18ClFN2O2 — CID 173183970

IUPAC4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline
SMILESC=CCc1c(OC)c(OC)cc2ncnc(C3=C(Cl)C(F)=CCC3)c12
InChIInChI=1S/C19H18ClFN2O2/c1-4-6-11-16-14(9-15(24-2)19(11)25-3)22-10-23-18(16)12-7-5-8-13(21)17(12)20/h4,8-10H,1,5-7H2,2-3H3
InChIKeyCEHQEBFWNOMEKR-UHFFFAOYSA-N
MW360.82 g/mol
LogP4.97
Rot. Bonds5

About 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline

4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline (PubChem CID 173183970) has the molecular formula C19H18ClFN2O2 and a molecular weight of 360.82 g/mol. Its IUPAC name is 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline.

Molecular Properties

Compound Name4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline
PubChem CID173183970
Molecular FormulaC19H18ClFN2O2
Molecular Weight360.82 g/mol
Exact Mass360.10
IUPAC Name4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline
SMILESC=CCc1c(OC)c(OC)cc2ncnc(C3=C(Cl)C(F)=CCC3)c12
InChIInChI=1S/C19H18ClFN2O2/c1-4-6-11-16-14(9-15(24-2)19(11)25-3)22-10-23-18(16)12-7-5-8-13(21)17(12)20/h4,8-10H,1,5-7H2,2-3H3
InChIKeyCEHQEBFWNOMEKR-UHFFFAOYSA-N
XLogP4.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Erlotinib
CID 176870
Erlotinib Hydrochloride
CID 176871
N-(3-Chlorophenyl)-6,7-dimethoxy-4-quinazolinamine
CID 2051
N-(3-chlorophenyl)-6,7-dimethoxyquinazolin-4-amine hydrochloride
CID 3035187
2-Chloro-6,7-dimethoxy-4-quinazolinamine
CID 90235
Whi-p131
CID 3794
6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine
CID 6926621
6,7-dimethoxy-N-phenylquinazolin-4-amine
CID 3798
N-(3-Iodophyenyl)-6,7-dimethoxyoxy-4-quinazolina
CID 5328201
4-(3-Hydroxyanilino)-6,7-Dimethoxyquinazoline
CID 5687
Src Kinase Inhibitor I
CID 1474853
2,4-Quinazolinediamine, 6,7-dimethoxy-N2,N2-dimethyl-
CID 29503

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline?
The IUPAC name of 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline (CID 173183970) is 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline.
What is the SMILES notation for 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline?
The canonical SMILES for 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline is C=CCc1c(OC)c(OC)cc2ncnc(C3=C(Cl)C(F)=CCC3)c12.
What is the InChIKey of 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline?
The InChIKey is CEHQEBFWNOMEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClFN2O2/c1-4-6-11-16-14(9-15(24-2)19(11)25-3)22-10-23-18(16)12-7-5-8-13(21)17(12)20/h4,8-10H,1,5-7H2,2-3H3.
What are the key properties of 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline?
4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline has a molecular weight of 360.82 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-fluorocyclohexa-1,3-dien-1-yl)-6,7-dimethoxy-5-prop-2-enylquinazoline is sourced from PubChem (CID 173183970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).