2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate

C12H12Cl3N7O6 — CID 159220517

IUPAC2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
SMILESCCOC(C)=O.Nc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C4HCl2N3O2.C4H3ClN4O2.C4H8O2/c5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;1-3-6-4(2)5/h1H;1H,(H2,6,7,8);3H2,1-2H3
InChIKeyKRPVOWXYGFGDIC-UHFFFAOYSA-N
MW456.63 g/mol
LogP2.88
Rot. Bonds3

About 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate

2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate (PubChem CID 159220517) has the molecular formula C12H12Cl3N7O6 and a molecular weight of 456.63 g/mol. Its IUPAC name is 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate.

Molecular Properties

Compound Name2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
PubChem CID159220517
Molecular FormulaC12H12Cl3N7O6
Molecular Weight456.63 g/mol
Exact Mass454.99
IUPAC Name2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate
SMILESCCOC(C)=O.Nc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C4HCl2N3O2.C4H3ClN4O2.C4H8O2/c5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;1-3-6-4(2)5/h1H;1H,(H2,6,7,8);3H2,1-2H3
InChIKeyKRPVOWXYGFGDIC-UHFFFAOYSA-N
XLogP2.88
TPSA190.16 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.63
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
ethyl 3-(6-amino-2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866820
2-chloro-N-methyl-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine
CID 158883695
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopentylamino]butanoate
CID 87555928
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
CID 162140830
ethyl (3R)-2-(2-chloro-5-nitropyrimidin-4-yl)-2-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58405616
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)-cyclopropylamino]-2,2-difluoropropanoate
CID 167462930
5-nitro-2-propylsulfanylpyrimidin-4-amine
CID 142741629
4-chloro-N-ethyl-N-methyl-5-nitropyrimidin-2-amine
CID 122400785
3-[(2-chloro-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanamide
CID 106279542
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate?
The IUPAC name of 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate (CID 159220517) is 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate.
What is the SMILES notation for 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate?
The canonical SMILES for 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate is CCOC(C)=O.Nc1nc(Cl)ncc1[N+](=O)[O-].O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate?
The InChIKey is KRPVOWXYGFGDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4HCl2N3O2.C4H3ClN4O2.C4H8O2/c5-3-2(9(10)11)1-7-4(6)8-3;5-4-7-1-2(9(10)11)3(6)8-4;1-3-6-4(2)5/h1H;1H,(H2,6,7,8);3H2,1-2H3.
What are the key properties of 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate?
2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate has a molecular weight of 456.63 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitropyrimidin-4-amine;2,4-dichloro-5-nitropyrimidine;ethyl acetate is sourced from PubChem (CID 159220517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).