6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

C21H19F3N6O2 — CID 164621986

IUPAC6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc2nc(C(F)(F)F)nc(N(Cc3nc(-c4cccnc4)no3)C(C)C)c2c1
InChIInChI=1S/C21H19F3N6O2/c1-12(2)30(11-17-27-18(29-32-17)13-5-4-8-25-10-13)19-15-9-14(31-3)6-7-16(15)26-20(28-19)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyIBWVIJNKEWTBMH-UHFFFAOYSA-N
MW444.42 g/mol
LogP4.52
Rot. Bonds6

About 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine

6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine (PubChem CID 164621986) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
PubChem CID164621986
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine
SMILESCOc1ccc2nc(C(F)(F)F)nc(N(Cc3nc(-c4cccnc4)no3)C(C)C)c2c1
InChIInChI=1S/C21H19F3N6O2/c1-12(2)30(11-17-27-18(29-32-17)13-5-4-8-25-10-13)19-15-9-14(31-3)6-7-16(15)26-20(28-19)21(22,23)24/h4-10,12H,11H2,1-3H3
InChIKeyIBWVIJNKEWTBMH-UHFFFAOYSA-N
XLogP4.52
TPSA90.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine?
The IUPAC name of 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine (CID 164621986) is 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine.
What is the SMILES notation for 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine?
The canonical SMILES for 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine is COc1ccc2nc(C(F)(F)F)nc(N(Cc3nc(-c4cccnc4)no3)C(C)C)c2c1.
What is the InChIKey of 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine?
The InChIKey is IBWVIJNKEWTBMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-12(2)30(11-17-27-18(29-32-17)13-5-4-8-25-10-13)19-15-9-14(31-3)6-7-16(15)26-20(28-19)21(22,23)24/h4-10,12H,11H2,1-3H3.
What are the key properties of 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine?
6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine has a molecular weight of 444.42 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-propan-2-yl-N-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-2-(trifluoromethyl)quinazolin-4-amine is sourced from PubChem (CID 164621986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).