tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate

C22H28N6O4S — CID 157496851

IUPACtert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate
SMILESCc1cc2ncnc(-c3ccc(NCCNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C
InChIInChI=1S/C22H28N6O4S/c1-14-10-17-18(11-15(14)2)25-13-26-20(17)16-6-7-19(24-12-16)23-8-9-27-33(30,31)28-21(29)32-22(3,4)5/h6-7,10-13,27H,8-9H2,1-5H3,(H,23,24)(H,28,29)
InChIKeyMRFUYIRAIVPZNA-UHFFFAOYSA-N
MW472.57 g/mol
LogP3.08
Rot. Bonds7

About tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate

tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate (PubChem CID 157496851) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate
PubChem CID157496851
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC Nametert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate
SMILESCc1cc2ncnc(-c3ccc(NCCNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C
InChIInChI=1S/C22H28N6O4S/c1-14-10-17-18(11-15(14)2)25-13-26-20(17)16-6-7-19(24-12-16)23-8-9-27-33(30,31)28-21(29)32-22(3,4)5/h6-7,10-13,27H,8-9H2,1-5H3,(H,23,24)(H,28,29)
InChIKeyMRFUYIRAIVPZNA-UHFFFAOYSA-N
XLogP3.08
TPSA135.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate (CID 157496851) is tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate is Cc1cc2ncnc(-c3ccc(NCCNS(=O)(=O)NC(=O)OC(C)(C)C)nc3)c2cc1C.
What is the InChIKey of tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate?
The InChIKey is MRFUYIRAIVPZNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-14-10-17-18(11-15(14)2)25-13-26-20(17)16-6-7-19(24-12-16)23-8-9-27-33(30,31)28-21(29)32-22(3,4)5/h6-7,10-13,27H,8-9H2,1-5H3,(H,23,24)(H,28,29).
What are the key properties of tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate?
tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate has a molecular weight of 472.57 g/mol, XLogP of 3.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(6,7-dimethylquinazolin-4-yl)-2-pyridinyl]amino]ethylsulfamoyl]carbamate is sourced from PubChem (CID 157496851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).