2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid

C13H12ClN5O6 — CID 18452872

IUPAC2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NC1([N+](=O)[O-])C=NC(Cl)N=C1
InChIInChI=1S/C13H12ClN5O6/c14-12-15-6-13(7-16-12,19(24)25)17-10(11(20)21)5-8-1-3-9(4-2-8)18(22)23/h1-4,6-7,10,12,17H,5H2,(H,20,21)
InChIKeyARSDJQIOUBLCKT-UHFFFAOYSA-N
MW369.72 g/mol
LogP0.83
Rot. Bonds7

About 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid

2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid (PubChem CID 18452872) has the molecular formula C13H12ClN5O6 and a molecular weight of 369.72 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid
PubChem CID18452872
Molecular FormulaC13H12ClN5O6
Molecular Weight369.72 g/mol
Exact Mass369.05
IUPAC Name2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid
SMILESO=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NC1([N+](=O)[O-])C=NC(Cl)N=C1
InChIInChI=1S/C13H12ClN5O6/c14-12-15-6-13(7-16-12,19(24)25)17-10(11(20)21)5-8-1-3-9(4-2-8)18(22)23/h1-4,6-7,10,12,17H,5H2,(H,20,21)
InChIKeyARSDJQIOUBLCKT-UHFFFAOYSA-N
XLogP0.83
TPSA160.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.72
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxyamino)-3-(4-nitrophenyl)propanoic acid
CID 87126063
(2S)-3-(4-nitrophenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
CID 54228721
(2S)-2-(cyclopentanecarbonylamino)-3-(4-nitrophenyl)propanoic acid
CID 163717216
2-amino-3-(4-nitrophenyl)propanoic acid;ethane;methane
CID 143611582
2-[(2-methoxy-2-oxoacetyl)amino]-3-(4-nitrophenyl)propanoic acid
CID 175282105
(2R)-2-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]-3-(4-nitrophenyl)propanoic acid
CID 69018193
[(2S)-1-amino-3-(4-nitrophenyl)-1-sulfanylidenepropan-2-yl]carbamic acid
CID 130300502
(2S)-3-(4-hydroxyphenyl)-2-[(4-nitrobenzoyl)amino]propanoic acid
CID 102317776
methyl (2R)-2-(methylamino)-3-(4-nitrophenyl)propanoate
CID 134856926
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
(2S,3S)-2-amino-3-[(4-nitrophenyl)methyl]butanedioic acid
CID 11659028
(2S,3R)-3-amino-2-hydroxy-4-(4-nitrophenyl)butanoic acid
CID 45157639

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid (CID 18452872) is 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid is O=C(O)C(Cc1ccc([N+](=O)[O-])cc1)NC1([N+](=O)[O-])C=NC(Cl)N=C1.
What is the InChIKey of 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid?
The InChIKey is ARSDJQIOUBLCKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5O6/c14-12-15-6-13(7-16-12,19(24)25)17-10(11(20)21)5-8-1-3-9(4-2-8)18(22)23/h1-4,6-7,10,12,17H,5H2,(H,20,21).
What are the key properties of 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid?
2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid has a molecular weight of 369.72 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitro-2H-pyrimidin-5-yl)amino]-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 18452872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).