N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine

C42H27ClF10N10O2 — CID 159011878

About N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine

N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine (PubChem CID 159011878) has the molecular formula C42H27ClF10N10O2 and a molecular weight of 929.18 g/mol. Its IUPAC name is N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine
• PubChem CID: 159011878
• Molecular Formula: C42H27ClF10N10O2
• Molecular Weight: 929.18 g/mol
• Exact Mass: 928.18
• IUPAC Name: N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine
• SMILES: Fc1ccc(F)c2c(NCCc3ccc(Oc4cc(Cl)nc(C(F)(F)F)n4)cc3)ncnc12.Fc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(C(F)(F)F)n4)cc3)ncnc12
• InChI: InChI=1S/C21H13ClF5N5O.C21H14F5N5O/c22-15-9-16(32-20(31-15)21(25,26)27)33-12-3-1-11(2-4-12)7-8-28-19-17-13(23)5-6-14(24)18(17)29-10-30-19;22-14-5-6-15(23)18-17(14)19(30-11-29-18)27-9-7-12-1-3-13(4-2-12)32-16-8-10-28-20(31-16)21(24,25)26/h1-6,9-10H,7-8H2,(H,28,29,30);1-6,8,10-11H,7,9H2,(H,27,29,30)
• InChIKey: JSPCNRWNIOGVLW-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 145.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	929.18
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine?

The IUPAC name of N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine (CID 159011878) is N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine.

What is the SMILES notation for N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine?

The canonical SMILES for N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine is Fc1ccc(F)c2c(NCCc3ccc(Oc4cc(Cl)nc(C(F)(F)F)n4)cc3)ncnc12.Fc1ccc(F)c2c(NCCc3ccc(Oc4ccnc(C(F)(F)F)n4)cc3)ncnc12.

What is the InChIKey of N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine?

The InChIKey is JSPCNRWNIOGVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF5N5O.C21H14F5N5O/c22-15-9-16(32-20(31-15)21(25,26)27)33-12-3-1-11(2-4-12)7-8-28-19-17-13(23)5-6-14(24)18(17)29-10-30-19;22-14-5-6-15(23)18-17(14)19(30-11-29-18)27-9-7-12-1-3-13(4-2-12)32-16-8-10-28-20(31-16)21(24,25)26/h1-6,9-10H,7-8H2,(H,28,29,30);1-6,8,10-11H,7,9H2,(H,27,29,30).

What are the key properties of N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine?

N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine has a molecular weight of 929.18 g/mol, XLogP of 10.98, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]-5,8-difluoroquinazolin-4-amine;5,8-difluoro-N-[2-[4-[2-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]ethyl]quinazolin-4-amine is sourced from PubChem (CID 159011878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).