N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

C24H17F5N4O — CID 46183920

IUPACN-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESC=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C24H17F5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23/h2-6,8,10-13H,1,7,9H2,(H,31,32,33)
InChIKeyKEGCUWXILHBTSP-UHFFFAOYSA-N
MW472.42 g/mol
LogP6.41
Rot. Bonds7

About N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine

N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (PubChem CID 46183920) has the molecular formula C24H17F5N4O and a molecular weight of 472.42 g/mol. Its IUPAC name is N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
PubChem CID46183920
Molecular FormulaC24H17F5N4O
Molecular Weight472.42 g/mol
Exact Mass472.13
IUPAC NameN-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine
SMILESC=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1
InChIInChI=1S/C24H17F5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23/h2-6,8,10-13H,1,7,9H2,(H,31,32,33)
InChIKeyKEGCUWXILHBTSP-UHFFFAOYSA-N
XLogP6.41
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The IUPAC name of N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine (CID 46183920) is N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine.
What is the SMILES notation for N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The canonical SMILES for N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is C=Cc1cc(CCNc2ncnc3c(F)ccc(F)c23)ccc1Oc1cc(C(F)(F)F)ccn1.
What is the InChIKey of N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
The InChIKey is KEGCUWXILHBTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F5N4O/c1-2-15-11-14(3-6-19(15)34-20-12-16(8-10-30-20)24(27,28)29)7-9-31-23-21-17(25)4-5-18(26)22(21)32-13-33-23/h2-6,8,10-13H,1,7,9H2,(H,31,32,33).
What are the key properties of N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine?
N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine has a molecular weight of 472.42 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-ethenyl-4-[[4-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethyl]-5,8-difluoroquinazolin-4-amine is sourced from PubChem (CID 46183920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).