ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

C18H24ClIN6O3S — CID 91400290

IUPACethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
SMILESC=S(=O)(NC(=O)OCC)c1ccc(N)cc1NCCCCNc1nc(Cl)ncc1I
InChIInChI=1S/C18H24ClIN6O3S/c1-3-29-18(27)26-30(2,28)15-7-6-12(21)10-14(15)22-8-4-5-9-23-16-13(20)11-24-17(19)25-16/h6-7,10-11,22H,2-5,8-9,21H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyBDCKPQAVEZUFPW-UHFFFAOYSA-N
MW566.85 g/mol
LogP3.36
Rot. Bonds10

About ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate

ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (PubChem CID 91400290) has the molecular formula C18H24ClIN6O3S and a molecular weight of 566.85 g/mol. Its IUPAC name is ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
PubChem CID91400290
Molecular FormulaC18H24ClIN6O3S
Molecular Weight566.85 g/mol
Exact Mass566.04
IUPAC Nameethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate
SMILESC=S(=O)(NC(=O)OCC)c1ccc(N)cc1NCCCCNc1nc(Cl)ncc1I
InChIInChI=1S/C18H24ClIN6O3S/c1-3-29-18(27)26-30(2,28)15-7-6-12(21)10-14(15)22-8-4-5-9-23-16-13(20)11-24-17(19)25-16/h6-7,10-11,22H,2-5,8-9,21H2,1H3,(H,23,24,25)(H,26,27,28)
InChIKeyBDCKPQAVEZUFPW-UHFFFAOYSA-N
XLogP3.36
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.85
LogP ≤ 53.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate with MolForge

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Related Compounds

4-amino-2-[4-[(2,5-dimethylpyrimidin-4-yl)amino]butylamino]-N-methylbenzenesulfonamide
CID 142874918
N-[4-[(3-aminophenyl)sulfonimidoyl]butyl]-2-chloro-5-methylpyrimidin-4-amine;ethane
CID 143307224
ethyl 4-[(2-chloro-5-fluoropyrimidin-4-yl)amino]butanoate
CID 79076101
ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate
CID 91612254
N-[3-amino-5-[S-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butyl]-N-(2-trimethylsilylethylsulfonyl)sulfonimidoyl]phenyl]pyrrolidine-1-carboxamide
CID 58752050
3-[(2,5-dichloropyrimidin-4-yl)amino]propane-1-sulfonamide
CID 79632714
ethyl N-[(5-amino-2-pyridinyl)sulfamoyl]carbamate
CID 114461535
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
ethyl N-[(4-amino-2-bromophenyl)-ethylidene-oxo-λ6-sulfanyl]carbamate
CID 91594924
N-[3-[(2-chloro-5-methylpyrimidin-4-yl)amino]propyl]-N-ethylmethanesulfonamide
CID 114156504
2-chloro-5-methyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 79076599
3-(4-amino-2-iodoanilino)propane-1-sulfonamide
CID 66093146

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?
The IUPAC name of ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate (CID 91400290) is ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate.
What is the SMILES notation for ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?
The canonical SMILES for ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is C=S(=O)(NC(=O)OCC)c1ccc(N)cc1NCCCCNc1nc(Cl)ncc1I.
What is the InChIKey of ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?
The InChIKey is BDCKPQAVEZUFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClIN6O3S/c1-3-29-18(27)26-30(2,28)15-7-6-12(21)10-14(15)22-8-4-5-9-23-16-13(20)11-24-17(19)25-16/h6-7,10-11,22H,2-5,8-9,21H2,1H3,(H,23,24,25)(H,26,27,28).
What are the key properties of ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate?
ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate has a molecular weight of 566.85 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-amino-2-[4-[(2-chloro-5-iodopyrimidin-4-yl)amino]butylamino]phenyl]-methylidene-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91400290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).