ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate

C17H19BrClN5O5S — CID 91612254

IUPACethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate
SMILESCCOC(=O)NS(=O)(=CCCCNc1nc(Cl)ncc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19BrClN5O5S/c1-2-29-17(25)23-30(28,13-7-5-6-12(10-13)24(26)27)9-4-3-8-20-15-14(18)11-21-16(19)22-15/h5-7,9-11H,2-4,8H2,1H3,(H,20,21,22)(H,23,25,28)
InChIKeyQZHLHGKRKQJXND-UHFFFAOYSA-N
MW520.79 g/mol
LogP3.80
Rot. Bonds9

About ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate

ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate (PubChem CID 91612254) has the molecular formula C17H19BrClN5O5S and a molecular weight of 520.79 g/mol. Its IUPAC name is ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate.

Molecular Properties

Compound Nameethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate
PubChem CID91612254
Molecular FormulaC17H19BrClN5O5S
Molecular Weight520.79 g/mol
Exact Mass519.00
IUPAC Nameethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate
SMILESCCOC(=O)NS(=O)(=CCCCNc1nc(Cl)ncc1Br)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19BrClN5O5S/c1-2-29-17(25)23-30(28,13-7-5-6-12(10-13)24(26)27)9-4-3-8-20-15-14(18)11-21-16(19)22-15/h5-7,9-11H,2-4,8H2,1H3,(H,20,21,22)(H,23,25,28)
InChIKeyQZHLHGKRKQJXND-UHFFFAOYSA-N
XLogP3.80
TPSA136.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.79
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate?
The IUPAC name of ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate (CID 91612254) is ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate.
What is the SMILES notation for ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate?
The canonical SMILES for ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate is CCOC(=O)NS(=O)(=CCCCNc1nc(Cl)ncc1Br)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate?
The InChIKey is QZHLHGKRKQJXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrClN5O5S/c1-2-29-17(25)23-30(28,13-7-5-6-12(10-13)24(26)27)9-4-3-8-20-15-14(18)11-21-16(19)22-15/h5-7,9-11H,2-4,8H2,1H3,(H,20,21,22)(H,23,25,28).
What are the key properties of ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate?
ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate has a molecular weight of 520.79 g/mol, XLogP of 3.80, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[4-[(5-bromo-2-chloropyrimidin-4-yl)amino]butylidene-(3-nitrophenyl)-oxo-λ6-sulfanyl]carbamate is sourced from PubChem (CID 91612254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).