2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine

C23H21Cl2N3 — CID 163752155

IUPAC2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine
SMILESCCC1=C(C)C=C(Nc2nc(-c3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H21Cl2N3/c1-3-15-8-9-19(10-14(15)2)26-23-20-6-4-5-7-21(20)27-22(28-23)16-11-17(24)13-18(25)12-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27,28)
InChIKeyLQXMLGTVJWNDRS-UHFFFAOYSA-N
MW410.35 g/mol
LogP7.42
Rot. Bonds4

About 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine

2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine (PubChem CID 163752155) has the molecular formula C23H21Cl2N3 and a molecular weight of 410.35 g/mol. Its IUPAC name is 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine.

Molecular Properties

Compound Name2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine
PubChem CID163752155
Molecular FormulaC23H21Cl2N3
Molecular Weight410.35 g/mol
Exact Mass409.11
IUPAC Name2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine
SMILESCCC1=C(C)C=C(Nc2nc(-c3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1
InChIInChI=1S/C23H21Cl2N3/c1-3-15-8-9-19(10-14(15)2)26-23-20-6-4-5-7-21(20)27-22(28-23)16-11-17(24)13-18(25)12-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27,28)
InChIKeyLQXMLGTVJWNDRS-UHFFFAOYSA-N
XLogP7.42
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.35
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine?
The IUPAC name of 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine (CID 163752155) is 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine.
What is the SMILES notation for 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine?
The canonical SMILES for 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine is CCC1=C(C)C=C(Nc2nc(-c3cc(Cl)cc(Cl)c3)nc3ccccc23)CC1.
What is the InChIKey of 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine?
The InChIKey is LQXMLGTVJWNDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2N3/c1-3-15-8-9-19(10-14(15)2)26-23-20-6-4-5-7-21(20)27-22(28-23)16-11-17(24)13-18(25)12-16/h4-7,10-13H,3,8-9H2,1-2H3,(H,26,27,28).
What are the key properties of 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine?
2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine has a molecular weight of 410.35 g/mol, XLogP of 7.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenyl)-N-(4-ethyl-3-methylcyclohexa-1,3-dien-1-yl)quinazolin-4-amine is sourced from PubChem (CID 163752155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).