N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

C21H16F3N3O — CID 3233909

IUPACN-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H16F3N3O/c1-27(13-14-7-6-12-28-14)20-16-9-3-5-11-18(16)25-19(26-20)15-8-2-4-10-17(15)21(22,23)24/h2-12H,13H2,1H3
InChIKeyXYSZBQYDCSKVSM-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.55
Rot. Bonds4

About N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine

N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (PubChem CID 3233909) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
PubChem CID3233909
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC NameN-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine
SMILESCN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12
InChIInChI=1S/C21H16F3N3O/c1-27(13-14-7-6-12-28-14)20-16-9-3-5-11-18(16)25-19(26-20)15-8-2-4-10-17(15)21(22,23)24/h2-12H,13H2,1H3
InChIKeyXYSZBQYDCSKVSM-UHFFFAOYSA-N
XLogP5.55
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The IUPAC name of N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine (CID 3233909) is N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine.
What is the SMILES notation for N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The canonical SMILES for N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is CN(Cc1ccco1)c1nc(-c2ccccc2C(F)(F)F)nc2ccccc12.
What is the InChIKey of N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
The InChIKey is XYSZBQYDCSKVSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-27(13-14-7-6-12-28-14)20-16-9-3-5-11-18(16)25-19(26-20)15-8-2-4-10-17(15)21(22,23)24/h2-12H,13H2,1H3.
What are the key properties of N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine?
N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine has a molecular weight of 383.37 g/mol, XLogP of 5.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(furan-2-ylmethyl)-N-methyl-2-[2-(trifluoromethyl)phenyl]quinazolin-4-amine is sourced from PubChem (CID 3233909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).