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

C19H20ClFN4 — CID 155046197

IUPAC5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine
SMILESCCC(C)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H20ClFN4/c1-3-11(2)10-23-18-17-13(12-7-8-15(21)14(20)9-12)5-4-6-16(17)24-19(22)25-18/h4-9,11H,3,10H2,1-2H3,(H3,22,23,24,25)
InChIKeyVJGYDRJLRNXBFF-UHFFFAOYSA-N
MW358.85 g/mol
LogP5.13
Rot. Bonds5

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

5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine (PubChem CID 155046197) has the molecular formula C19H20ClFN4 and a molecular weight of 358.85 g/mol. Its IUPAC name is 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine
PubChem CID155046197
Molecular FormulaC19H20ClFN4
Molecular Weight358.85 g/mol
Exact Mass358.14
IUPAC Name5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine
SMILESCCC(C)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12
InChIInChI=1S/C19H20ClFN4/c1-3-11(2)10-23-18-17-13(12-7-8-15(21)14(20)9-12)5-4-6-16(17)24-19(22)25-18/h4-9,11H,3,10H2,1-2H3,(H3,22,23,24,25)
InChIKeyVJGYDRJLRNXBFF-UHFFFAOYSA-N
XLogP5.13
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.85
LogP ≤ 55.13
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-methylbutyl)quinazoline-2,4-diamine?
The IUPAC name of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine (CID 155046197) is 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine.
What is the SMILES notation for 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine?
The canonical SMILES for 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine is CCC(C)CNc1nc(N)nc2cccc(-c3ccc(F)c(Cl)c3)c12.
What is the InChIKey of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine?
The InChIKey is VJGYDRJLRNXBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN4/c1-3-11(2)10-23-18-17-13(12-7-8-15(21)14(20)9-12)5-4-6-16(17)24-19(22)25-18/h4-9,11H,3,10H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine?
5-(3-chloro-4-fluorophenyl)-4-N-(2-methylbutyl)quinazoline-2,4-diamine has a molecular weight of 358.85 g/mol, XLogP of 5.13, 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-methylbutyl)quinazoline-2,4-diamine is sourced from PubChem (CID 155046197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).