3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol

C13H18N4OS — CID 106311755

IUPAC3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1nc(NCCSCCCO)c2ccccc2n1
InChIInChI=1S/C13H18N4OS/c14-13-16-11-5-2-1-4-10(11)12(17-13)15-6-9-19-8-3-7-18/h1-2,4-5,18H,3,6-9H2,(H3,14,15,16,17)
InChIKeyNYZCAJIFABXOLD-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.74
Rot. Bonds7

About 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol

3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol (PubChem CID 106311755) has the molecular formula C13H18N4OS and a molecular weight of 278.38 g/mol. Its IUPAC name is 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
PubChem CID106311755
Molecular FormulaC13H18N4OS
Molecular Weight278.38 g/mol
Exact Mass278.12
IUPAC Name3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol
SMILESNc1nc(NCCSCCCO)c2ccccc2n1
InChIInChI=1S/C13H18N4OS/c14-13-16-11-5-2-1-4-10(11)12(17-13)15-6-9-19-8-3-7-18/h1-2,4-5,18H,3,6-9H2,(H3,14,15,16,17)
InChIKeyNYZCAJIFABXOLD-UHFFFAOYSA-N
XLogP1.74
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.74
H-Bond Donors ≤ 53
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 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol (CID 106311755) is 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol is Nc1nc(NCCSCCCO)c2ccccc2n1.
What is the InChIKey of 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
The InChIKey is NYZCAJIFABXOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4OS/c14-13-16-11-5-2-1-4-10(11)12(17-13)15-6-9-19-8-3-7-18/h1-2,4-5,18H,3,6-9H2,(H3,14,15,16,17).
What are the key properties of 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol?
3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol has a molecular weight of 278.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-aminoquinazolin-4-yl)amino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106311755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).