2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate

C28H27Cl3N8O10 — CID 162140830

IUPAC2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(N)cc1.COC(=O)CCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C14H13ClN4O5.C10H13NO3.C4HCl2N3O2/c1-23-12(20)6-7-24-10-4-2-9(3-5-10)17-13-11(19(21)22)8-16-14(15)18-13;1-13-10(12)6-7-14-9-4-2-8(11)3-5-9;5-3-2(9(10)11)1-7-4(6)8-3/h2-5,8H,6-7H2,1H3,(H,16,17,18);2-5H,6-7,11H2,1H3;1H
InChIKeyZJXCXAOLQJSNPP-UHFFFAOYSA-N
MW741.93 g/mol
LogP5.63
Rot. Bonds12

About 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate

2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate (PubChem CID 162140830) has the molecular formula C28H27Cl3N8O10 and a molecular weight of 741.93 g/mol. Its IUPAC name is 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate.

Molecular Properties

Compound Name2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
PubChem CID162140830
Molecular FormulaC28H27Cl3N8O10
Molecular Weight741.93 g/mol
Exact Mass740.09
IUPAC Name2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate
SMILESCOC(=O)CCOc1ccc(N)cc1.COC(=O)CCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl
InChIInChI=1S/C14H13ClN4O5.C10H13NO3.C4HCl2N3O2/c1-23-12(20)6-7-24-10-4-2-9(3-5-10)17-13-11(19(21)22)8-16-14(15)18-13;1-13-10(12)6-7-14-9-4-2-8(11)3-5-9;5-3-2(9(10)11)1-7-4(6)8-3/h2-5,8H,6-7H2,1H3,(H,16,17,18);2-5H,6-7,11H2,1H3;1H
InChIKeyZJXCXAOLQJSNPP-UHFFFAOYSA-N
XLogP5.63
TPSA246.95 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500741.93
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate?
The IUPAC name of 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate (CID 162140830) is 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate.
What is the SMILES notation for 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate?
The canonical SMILES for 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate is COC(=O)CCOc1ccc(N)cc1.COC(=O)CCOc1ccc(Nc2nc(Cl)ncc2[N+](=O)[O-])cc1.O=[N+]([O-])c1cnc(Cl)nc1Cl.
What is the InChIKey of 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate?
The InChIKey is ZJXCXAOLQJSNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O5.C10H13NO3.C4HCl2N3O2/c1-23-12(20)6-7-24-10-4-2-9(3-5-10)17-13-11(19(21)22)8-16-14(15)18-13;1-13-10(12)6-7-14-9-4-2-8(11)3-5-9;5-3-2(9(10)11)1-7-4(6)8-3/h2-5,8H,6-7H2,1H3,(H,16,17,18);2-5H,6-7,11H2,1H3;1H.
What are the key properties of 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate?
2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate has a molecular weight of 741.93 g/mol, XLogP of 5.63, 12 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-5-nitropyrimidine;methyl 3-(4-aminophenoxy)propanoate;methyl 3-[4-[(2-chloro-5-nitropyrimidin-4-yl)amino]phenoxy]propanoate is sourced from PubChem (CID 162140830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).