5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine

C18H17F2N3O — CID 59222937

IUPAC5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)ccc(F)c23)cc1C
InChIInChI=1S/C18H17F2N3O/c1-11-9-12(3-6-15(11)24-2)7-8-21-18-16-13(19)4-5-14(20)17(16)22-10-23-18/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyDIRRULQOLDIIFK-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.88
Rot. Bonds5

About 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine

5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine (PubChem CID 59222937) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
PubChem CID59222937
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine
SMILESCOc1ccc(CCNc2ncnc3c(F)ccc(F)c23)cc1C
InChIInChI=1S/C18H17F2N3O/c1-11-9-12(3-6-15(11)24-2)7-8-21-18-16-13(19)4-5-14(20)17(16)22-10-23-18/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23)
InChIKeyDIRRULQOLDIIFK-UHFFFAOYSA-N
XLogP3.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine (CID 59222937) is 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine is COc1ccc(CCNc2ncnc3c(F)ccc(F)c23)cc1C.
What is the InChIKey of 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
The InChIKey is DIRRULQOLDIIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O/c1-11-9-12(3-6-15(11)24-2)7-8-21-18-16-13(19)4-5-14(20)17(16)22-10-23-18/h3-6,9-10H,7-8H2,1-2H3,(H,21,22,23).
What are the key properties of 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine?
5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine has a molecular weight of 329.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-N-[2-(4-methoxy-3-methylphenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 59222937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).