2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine

C17H16ClFN4O — CID 126688865

IUPAC2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine
SMILESCCOc1cc2nc(-c3ccc(F)c(Cl)c3)nc(N)c2cc1NC
InChIInChI=1S/C17H16ClFN4O/c1-3-24-15-8-13-10(7-14(15)21-2)16(20)23-17(22-13)9-4-5-12(19)11(18)6-9/h4-8,21H,3H2,1-2H3,(H2,20,22,23)
InChIKeyLTKBDHCRACFXJI-UHFFFAOYSA-N
MW346.79 g/mol
LogP4.11
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine

2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine (PubChem CID 126688865) has the molecular formula C17H16ClFN4O and a molecular weight of 346.79 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine
PubChem CID126688865
Molecular FormulaC17H16ClFN4O
Molecular Weight346.79 g/mol
Exact Mass346.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine
SMILESCCOc1cc2nc(-c3ccc(F)c(Cl)c3)nc(N)c2cc1NC
InChIInChI=1S/C17H16ClFN4O/c1-3-24-15-8-13-10(7-14(15)21-2)16(20)23-17(22-13)9-4-5-12(19)11(18)6-9/h4-8,21H,3H2,1-2H3,(H2,20,22,23)
InChIKeyLTKBDHCRACFXJI-UHFFFAOYSA-N
XLogP4.11
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.79
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine (CID 126688865) is 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine is CCOc1cc2nc(-c3ccc(F)c(Cl)c3)nc(N)c2cc1NC.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine?
The InChIKey is LTKBDHCRACFXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClFN4O/c1-3-24-15-8-13-10(7-14(15)21-2)16(20)23-17(22-13)9-4-5-12(19)11(18)6-9/h4-8,21H,3H2,1-2H3,(H2,20,22,23).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine?
2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine has a molecular weight of 346.79 g/mol, XLogP of 4.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-7-ethoxy-6-N-methylquinazoline-4,6-diamine is sourced from PubChem (CID 126688865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).