[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

C15H12ClN5O6 — CID 2417909

IUPAC[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)Nc1ncccn1
InChIInChI=1S/C15H12ClN5O6/c16-10-4-9(5-11(6-10)21(25)26)14(24)19-7-13(23)27-8-12(22)20-15-17-2-1-3-18-15/h1-6H,7-8H2,(H,19,24)(H,17,18,20,22)
InChIKeyJLUOYPSNIJRPSH-UHFFFAOYSA-N
MW393.74 g/mol
LogP0.95
Rot. Bonds7

About [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate

[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (PubChem CID 2417909) has the molecular formula C15H12ClN5O6 and a molecular weight of 393.74 g/mol. Its IUPAC name is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.

Molecular Properties

Compound Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
PubChem CID2417909
Molecular FormulaC15H12ClN5O6
Molecular Weight393.74 g/mol
Exact Mass393.05
IUPAC Name[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
SMILESO=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)Nc1ncccn1
InChIInChI=1S/C15H12ClN5O6/c16-10-4-9(5-11(6-10)21(25)26)14(24)19-7-13(23)27-8-12(22)20-15-17-2-1-3-18-15/h1-6H,7-8H2,(H,19,24)(H,17,18,20,22)
InChIKeyJLUOYPSNIJRPSH-UHFFFAOYSA-N
XLogP0.95
TPSA153.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.74
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2416971
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate
CID 2445156
[2-(4-nitroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 40629950
[2-(3,5-dichloroanilino)-2-oxoethyl] 2-[(3,5-dimethylbenzoyl)amino]acetate
CID 2386261
[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 34394010
[1-oxo-1-(pyrimidin-2-ylamino)propan-2-yl] 2-[(3-nitrobenzoyl)amino]acetate
CID 55498610
[2-(3-chloro-2,6-diethylanilino)-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 41219983
3-chloro-N-(2-hydroxy-2-methylpropyl)-5-nitrobenzamide
CID 79039040
(2-anilino-2-oxoethyl) 2-[(4-chloro-3-nitrobenzoyl)amino]acetate
CID 7877303
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-[(4-fluorobenzoyl)amino]acetate
CID 7878304
[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 2123578
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 35660599

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The IUPAC name of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate (CID 2417909) is [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate.
What is the SMILES notation for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The canonical SMILES for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is O=C(COC(=O)CNC(=O)c1cc(Cl)cc([N+](=O)[O-])c1)Nc1ncccn1.
What is the InChIKey of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
The InChIKey is JLUOYPSNIJRPSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O6/c16-10-4-9(5-11(6-10)21(25)26)14(24)19-7-13(23)27-8-12(22)20-15-17-2-1-3-18-15/h1-6H,7-8H2,(H,19,24)(H,17,18,20,22).
What are the key properties of [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate?
[2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate has a molecular weight of 393.74 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(pyrimidin-2-ylamino)ethyl] 2-[(3-chloro-5-nitrobenzoyl)amino]acetate is sourced from PubChem (CID 2417909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).