5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

C22H17F3N4O2 — CID 66616273

IUPAC5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(-c2ncnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)cc23)cc1OC
InChIInChI=1S/C22H17F3N4O2/c1-30-18-6-4-13(9-19(18)31-2)20-15-7-12(3-5-17(15)28-11-29-20)14-8-16(22(23,24)25)21(26)27-10-14/h3-11H,1-2H3,(H2,26,27)
InChIKeyVMOBHQYIUFTENV-UHFFFAOYSA-N
MW426.40 g/mol
LogP4.98
Rot. Bonds4

About 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 66616273) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
PubChem CID66616273
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine
SMILESCOc1ccc(-c2ncnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)cc23)cc1OC
InChIInChI=1S/C22H17F3N4O2/c1-30-18-6-4-13(9-19(18)31-2)20-15-7-12(3-5-17(15)28-11-29-20)14-8-16(22(23,24)25)21(26)27-10-14/h3-11H,1-2H3,(H2,26,27)
InChIKeyVMOBHQYIUFTENV-UHFFFAOYSA-N
XLogP4.98
TPSA83.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 66616273) is 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is COc1ccc(-c2ncnc3ccc(-c4cnc(N)c(C(F)(F)F)c4)cc23)cc1OC.
What is the InChIKey of 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is VMOBHQYIUFTENV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-30-18-6-4-13(9-19(18)31-2)20-15-7-12(3-5-17(15)28-11-29-20)14-8-16(22(23,24)25)21(26)27-10-14/h3-11H,1-2H3,(H2,26,27).
What are the key properties of 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine?
5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 426.40 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,4-dimethoxyphenyl)quinazolin-6-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 66616273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).