tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

C18H20ClIN4O2S — CID 144863370

IUPACtert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(SI)c2cc(-c3ccnc(Cl)n3)ccc21
InChIInChI=1S/C18H20ClIN4O2S/c1-18(2,3)26-17(25)23-14-7-9-24(27-20)15-10-11(4-5-12(14)15)13-6-8-21-16(19)22-13/h4-6,8,10,14H,7,9H2,1-3H3,(H,23,25)
InChIKeyBWMFOVUSUQVKFN-UHFFFAOYSA-N
MW518.81 g/mol
LogP5.57
Rot. Bonds3

About tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate

tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (PubChem CID 144863370) has the molecular formula C18H20ClIN4O2S and a molecular weight of 518.81 g/mol. Its IUPAC name is tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
PubChem CID144863370
Molecular FormulaC18H20ClIN4O2S
Molecular Weight518.81 g/mol
Exact Mass518.00
IUPAC Nametert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(SI)c2cc(-c3ccnc(Cl)n3)ccc21
InChIInChI=1S/C18H20ClIN4O2S/c1-18(2,3)26-17(25)23-14-7-9-24(27-20)15-10-11(4-5-12(14)15)13-6-8-21-16(19)22-13/h4-6,8,10,14H,7,9H2,1-3H3,(H,23,25)
InChIKeyBWMFOVUSUQVKFN-UHFFFAOYSA-N
XLogP5.57
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.81
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(2-chloropyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]carbamate;ethane
CID 144863318
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine
CID 157252767
tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate;tert-butyl N-[5-(2-chloropyrimidin-4-yl)-2,3-dihydro-1H-inden-1-yl]carbamate;2,4-dichloropyrimidine;methane
CID 161358029
tert-butyl N-[1-methyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate
CID 135294624
tert-butyl 4-[2-[3-(2-chloropyrimidin-4-yl)phenyl]ethyl]piperidine-1-carboxylate
CID 86603296
tert-butyl 4-[[5-(2-chloropyrimidin-4-yl)-2-methoxyphenyl]methylamino]piperidine-1-carboxylate
CID 86603291
tert-butyl 4-(2-chloropyrimidin-4-yl)piperidine-1-carboxylate
CID 46839930
tert-butyl N-[1-(2-chloro-4-pyridinyl)piperidin-4-yl]carbamate
CID 86656708
tert-butyl N-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]carbamate;2-tert-butyl-1,3-thiazole-5-carboxylic acid;1-(2-tert-butyl-1,3-thiazol-5-yl)-2-[1-(4-methylphenyl)sulfonyl-7-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,4-dihydro-2H-quinolin-4-yl]ethanone
CID 167604515
tert-butyl N-[[4-(4-naphthalen-2-ylpyrimidin-2-yl)cyclohexyl]methyl]carbamate
CID 157204723
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
tert-butyl N-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]carbamate
CID 121204853

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate (CID 144863370) is tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(SI)c2cc(-c3ccnc(Cl)n3)ccc21.
What is the InChIKey of tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
The InChIKey is BWMFOVUSUQVKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClIN4O2S/c1-18(2,3)26-17(25)23-14-7-9-24(27-20)15-10-11(4-5-12(14)15)13-6-8-21-16(19)22-13/h4-6,8,10,14H,7,9H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate?
tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate has a molecular weight of 518.81 g/mol, XLogP of 5.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[7-(2-chloropyrimidin-4-yl)-1-iodosulfanyl-3,4-dihydro-2H-quinolin-4-yl]carbamate is sourced from PubChem (CID 144863370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).