N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine

C20H19N3O2S — CID 146918873

IUPACN-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCS(=O)(=O)Cc1ccc(C#CCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C20H19N3O2S/c1-26(24,25)14-17-11-9-16(10-12-17)6-4-5-13-21-20-18-7-2-3-8-19(18)22-15-23-20/h2-3,7-12,15H,5,13-14H2,1H3,(H,21,22,23)
InChIKeyACUADDSXSAWSPS-UHFFFAOYSA-N
MW365.46 g/mol
LogP3.03
Rot. Bonds5

About N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine

N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine (PubChem CID 146918873) has the molecular formula C20H19N3O2S and a molecular weight of 365.46 g/mol. Its IUPAC name is N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
PubChem CID146918873
Molecular FormulaC20H19N3O2S
Molecular Weight365.46 g/mol
Exact Mass365.12
IUPAC NameN-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine
SMILESCS(=O)(=O)Cc1ccc(C#CCCNc2ncnc3ccccc23)cc1
InChIInChI=1S/C20H19N3O2S/c1-26(24,25)14-17-11-9-16(10-12-17)6-4-5-13-21-20-18-7-2-3-8-19(18)22-15-23-20/h2-3,7-12,15H,5,13-14H2,1H3,(H,21,22,23)
InChIKeyACUADDSXSAWSPS-UHFFFAOYSA-N
XLogP3.03
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The IUPAC name of N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine (CID 146918873) is N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine.
What is the SMILES notation for N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The canonical SMILES for N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine is CS(=O)(=O)Cc1ccc(C#CCCNc2ncnc3ccccc23)cc1.
What is the InChIKey of N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
The InChIKey is ACUADDSXSAWSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2S/c1-26(24,25)14-17-11-9-16(10-12-17)6-4-5-13-21-20-18-7-2-3-8-19(18)22-15-23-20/h2-3,7-12,15H,5,13-14H2,1H3,(H,21,22,23).
What are the key properties of N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine?
N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine has a molecular weight of 365.46 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(methylsulfonylmethyl)phenyl]but-3-ynyl]quinazolin-4-amine is sourced from PubChem (CID 146918873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).