5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine

C20H22ClFN4 — CID 155046200

IUPAC5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine
SMILESCCC(Nc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12)C(C)C
InChIInChI=1S/C20H22ClFN4/c1-4-16(11(2)3)24-19-18-13(12-8-9-15(22)14(21)10-12)6-5-7-17(18)25-20(23)26-19/h5-11,16H,4H2,1-3H3,(H3,23,24,25,26)
InChIKeyBBHMBQYUDIGAOL-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.52
Rot. Bonds5

About 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine

5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine (PubChem CID 155046200) has the molecular formula C20H22ClFN4 and a molecular weight of 372.88 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine
PubChem CID155046200
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine
SMILESCCC(Nc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12)C(C)C
InChIInChI=1S/C20H22ClFN4/c1-4-16(11(2)3)24-19-18-13(12-8-9-15(22)14(21)10-12)6-5-7-17(18)25-20(23)26-19/h5-11,16H,4H2,1-3H3,(H3,23,24,25,26)
InChIKeyBBHMBQYUDIGAOL-UHFFFAOYSA-N
XLogP5.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.88
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine 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 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine (CID 155046200) is 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine is CCC(Nc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12)C(C)C.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine?
The InChIKey is BBHMBQYUDIGAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-4-16(11(2)3)24-19-18-13(12-8-9-15(22)14(21)10-12)6-5-7-17(18)25-20(23)26-19/h5-11,16H,4H2,1-3H3,(H3,23,24,25,26).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine?
5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine has a molecular weight of 372.88 g/mol, XLogP of 5.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylpentan-3-yl)quinazoline-2,4-diamine is sourced from PubChem (CID 155046200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).