6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine

C21H16ClFN4 — CID 70685012

IUPAC6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine
SMILESCc1c(-c2cc(Cl)cc(-c3ccc(F)cc3)c2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C21H16ClFN4/c1-11-17(6-7-18-19(11)20(24)27-21(25)26-18)14-8-13(9-15(22)10-14)12-2-4-16(23)5-3-12/h2-10H,1H3,(H4,24,25,26,27)
InChIKeyHEYQYBUXXCBNBI-UHFFFAOYSA-N
MW378.84 g/mol
LogP5.23
Rot. Bonds2

About 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine

6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine (PubChem CID 70685012) has the molecular formula C21H16ClFN4 and a molecular weight of 378.84 g/mol. Its IUPAC name is 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine.

Molecular Properties

Compound Name6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine
PubChem CID70685012
Molecular FormulaC21H16ClFN4
Molecular Weight378.84 g/mol
Exact Mass378.10
IUPAC Name6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine
SMILESCc1c(-c2cc(Cl)cc(-c3ccc(F)cc3)c2)ccc2nc(N)nc(N)c12
InChIInChI=1S/C21H16ClFN4/c1-11-17(6-7-18-19(11)20(24)27-21(25)26-18)14-8-13(9-15(22)10-14)12-2-4-16(23)5-3-12/h2-10H,1H3,(H4,24,25,26,27)
InChIKeyHEYQYBUXXCBNBI-UHFFFAOYSA-N
XLogP5.23
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.84
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine?
The IUPAC name of 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine (CID 70685012) is 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine.
What is the SMILES notation for 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine?
The canonical SMILES for 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine is Cc1c(-c2cc(Cl)cc(-c3ccc(F)cc3)c2)ccc2nc(N)nc(N)c12.
What is the InChIKey of 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine?
The InChIKey is HEYQYBUXXCBNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClFN4/c1-11-17(6-7-18-19(11)20(24)27-21(25)26-18)14-8-13(9-15(22)10-14)12-2-4-16(23)5-3-12/h2-10H,1H3,(H4,24,25,26,27).
What are the key properties of 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine?
6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine has a molecular weight of 378.84 g/mol, XLogP of 5.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-5-(4-fluorophenyl)phenyl]-5-methylquinazoline-2,4-diamine is sourced from PubChem (CID 70685012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).