4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine

C12H16N4O2S — CID 80812152

IUPAC4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine
SMILESCS(=O)(=O)CCCNc1nc(N)nc2ccccc12
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)8-4-7-14-11-9-5-2-3-6-10(9)15-12(13)16-11/h2-3,5-6H,4,7-8H2,1H3,(H3,13,14,15,16)
InChIKeyYBPSVKYOBDSWBF-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.06
Rot. Bonds5

About 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine

4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine (PubChem CID 80812152) has the molecular formula C12H16N4O2S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine
PubChem CID80812152
Molecular FormulaC12H16N4O2S
Molecular Weight280.35 g/mol
Exact Mass280.10
IUPAC Name4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine
SMILESCS(=O)(=O)CCCNc1nc(N)nc2ccccc12
InChIInChI=1S/C12H16N4O2S/c1-19(17,18)8-4-7-14-11-9-5-2-3-6-10(9)15-12(13)16-11/h2-3,5-6H,4,7-8H2,1H3,(H3,13,14,15,16)
InChIKeyYBPSVKYOBDSWBF-UHFFFAOYSA-N
XLogP1.06
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
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 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine?
The IUPAC name of 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine (CID 80812152) is 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine.
What is the SMILES notation for 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine?
The canonical SMILES for 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine is CS(=O)(=O)CCCNc1nc(N)nc2ccccc12.
What is the InChIKey of 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine?
The InChIKey is YBPSVKYOBDSWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O2S/c1-19(17,18)8-4-7-14-11-9-5-2-3-6-10(9)15-12(13)16-11/h2-3,5-6H,4,7-8H2,1H3,(H3,13,14,15,16).
What are the key properties of 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine?
4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine has a molecular weight of 280.35 g/mol, XLogP of 1.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-methylsulfonylpropyl)quinazoline-2,4-diamine is sourced from PubChem (CID 80812152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).