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

C20H22ClFN4 — CID 155046186

IUPAC5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine
SMILESCCC(CC)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C20H22ClFN4/c1-3-12(4-2)11-24-19-18-14(13-8-9-16(22)15(21)10-13)6-5-7-17(18)25-20(23)26-19/h5-10,12H,3-4,11H2,1-2H3,(H3,23,24,25,26)
InChIKeyUBDGNOVXMQBGEJ-UHFFFAOYSA-N
MW372.88 g/mol
LogP5.52
Rot. Bonds6

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

5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine (PubChem CID 155046186) 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-ethylbutyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine
PubChem CID155046186
Molecular FormulaC20H22ClFN4
Molecular Weight372.88 g/mol
Exact Mass372.15
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine
SMILESCCC(CC)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C20H22ClFN4/c1-3-12(4-2)11-24-19-18-14(13-8-9-16(22)15(21)10-13)6-5-7-17(18)25-20(23)26-19/h5-10,12H,3-4,11H2,1-2H3,(H3,23,24,25,26)
InChIKeyUBDGNOVXMQBGEJ-UHFFFAOYSA-N
XLogP5.52
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine (CID 155046186) is 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine is CCC(CC)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine?
The InChIKey is UBDGNOVXMQBGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4/c1-3-12(4-2)11-24-19-18-14(13-8-9-16(22)15(21)10-13)6-5-7-17(18)25-20(23)26-19/h5-10,12H,3-4,11H2,1-2H3,(H3,23,24,25,26).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine?
5-(3-chloro-4-fluorophenyl)-4-N-(2-ethylbutyl)quinazoline-2,4-diamine has a molecular weight of 372.88 g/mol, XLogP of 5.52, 6 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-ethylbutyl)quinazoline-2,4-diamine is sourced from PubChem (CID 155046186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).