8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

C20H18FN3O — CID 67890318

IUPAC8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2c(F)cccc12
InChIInChI=1S/C20H18FN3O/c1-25-13-16-9-3-2-7-15(16)8-4-5-12-22-20-17-10-6-11-18(21)19(17)23-14-24-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,22,23,24)
InChIKeyMEXRVUPWCSMQBH-UHFFFAOYSA-N
MW335.38 g/mol
LogP3.77
Rot. Bonds5

About 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine

8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 67890318) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound Name8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID67890318
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCOCc1ccccc1C#CCCNc1ncnc2c(F)cccc12
InChIInChI=1S/C20H18FN3O/c1-25-13-16-9-3-2-7-15(16)8-4-5-12-22-20-17-10-6-11-18(21)19(17)23-14-24-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,22,23,24)
InChIKeyMEXRVUPWCSMQBH-UHFFFAOYSA-N
XLogP3.77
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 67890318) is 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is COCc1ccccc1C#CCCNc1ncnc2c(F)cccc12.
What is the InChIKey of 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is MEXRVUPWCSMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-25-13-16-9-3-2-7-15(16)8-4-5-12-22-20-17-10-6-11-18(21)19(17)23-14-24-20/h2-3,6-7,9-11,14H,5,12-13H2,1H3,(H,22,23,24).
What are the key properties of 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 335.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-N-[4-[2-(methoxymethyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 67890318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).