tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid

C21H30N6O7S — CID 155099988

IUPACtert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
SMILESCOc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)N(C(=O)O)C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C21H30N6O7S/c1-21(2,3)27(20(29)30)35(31,32)24-12-18(28)25-6-8-26(9-7-25)19-14-10-16(33-4)17(34-5)11-15(14)22-13-23-19/h10-11,13,24H,6-9,12H2,1-5H3,(H,29,30)
InChIKeyYVUXOLWCDLONTR-UHFFFAOYSA-N
MW510.57 g/mol
LogP0.91
Rot. Bonds7

About tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid

tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid (PubChem CID 155099988) has the molecular formula C21H30N6O7S and a molecular weight of 510.57 g/mol. Its IUPAC name is tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
PubChem CID155099988
Molecular FormulaC21H30N6O7S
Molecular Weight510.57 g/mol
Exact Mass510.19
IUPAC Nametert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
SMILESCOc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)N(C(=O)O)C(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C21H30N6O7S/c1-21(2,3)27(20(29)30)35(31,32)24-12-18(28)25-6-8-26(9-7-25)19-14-10-16(33-4)17(34-5)11-15(14)22-13-23-19/h10-11,13,24H,6-9,12H2,1-5H3,(H,29,30)
InChIKeyYVUXOLWCDLONTR-UHFFFAOYSA-N
XLogP0.91
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid with MolForge

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Related Compounds

6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
4-(6-methoxy-7-phenylmethoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707591
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
N-cyclohexyl-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707685

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid?
The IUPAC name of tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid (CID 155099988) is tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid?
The canonical SMILES for tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid is COc1cc2ncnc(N3CCN(C(=O)CNS(=O)(=O)N(C(=O)O)C(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid?
The InChIKey is YVUXOLWCDLONTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O7S/c1-21(2,3)27(20(29)30)35(31,32)24-12-18(28)25-6-8-26(9-7-25)19-14-10-16(33-4)17(34-5)11-15(14)22-13-23-19/h10-11,13,24H,6-9,12H2,1-5H3,(H,29,30).
What are the key properties of tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid?
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid has a molecular weight of 510.57 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid is sourced from PubChem (CID 155099988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).