N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine

C20H18N4OS — CID 4803398

IUPACN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCCSCc3ccco3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4OS/c1-2-8-18-17(7-1)20(22-10-12-26-14-16-6-4-11-25-16)24-19(23-18)15-5-3-9-21-13-15/h1-9,11,13H,10,12,14H2,(H,22,23,24)
InChIKeyPYUSKCPMPFLLCL-UHFFFAOYSA-N
MW362.46 g/mol
LogP4.63
Rot. Bonds7

About N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine

N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine (PubChem CID 4803398) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine.

Molecular Properties

Compound NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
PubChem CID4803398
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC NameN-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine
SMILESc1cncc(-c2nc(NCCSCc3ccco3)c3ccccc3n2)c1
InChIInChI=1S/C20H18N4OS/c1-2-8-18-17(7-1)20(22-10-12-26-14-16-6-4-11-25-16)24-19(23-18)15-5-3-9-21-13-15/h1-9,11,13H,10,12,14H2,(H,22,23,24)
InChIKeyPYUSKCPMPFLLCL-UHFFFAOYSA-N
XLogP4.63
TPSA63.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine?
The IUPAC name of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine (CID 4803398) is N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine.
What is the SMILES notation for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine?
The canonical SMILES for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine is c1cncc(-c2nc(NCCSCc3ccco3)c3ccccc3n2)c1.
What is the InChIKey of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine?
The InChIKey is PYUSKCPMPFLLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4OS/c1-2-8-18-17(7-1)20(22-10-12-26-14-16-6-4-11-25-16)24-19(23-18)15-5-3-9-21-13-15/h1-9,11,13H,10,12,14H2,(H,22,23,24).
What are the key properties of N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine?
N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine has a molecular weight of 362.46 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(furan-2-ylmethylsulfanyl)ethyl]-2-pyridin-3-ylquinazolin-4-amine is sourced from PubChem (CID 4803398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).