4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine

C12H9Cl2N3O4 — CID 107089340

IUPAC4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
SMILESCOc1ccc([N+](=O)[O-])c(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C12H9Cl2N3O4/c1-20-7-2-3-9(17(18)19)10(4-7)21-12-8(5-13)11(14)15-6-16-12/h2-4,6H,5H2,1H3
InChIKeyJTBWQWRHPJDUKZ-UHFFFAOYSA-N
MW330.13 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine

4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine (PubChem CID 107089340) has the molecular formula C12H9Cl2N3O4 and a molecular weight of 330.13 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
PubChem CID107089340
Molecular FormulaC12H9Cl2N3O4
Molecular Weight330.13 g/mol
Exact Mass329.00
IUPAC Name4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine
SMILESCOc1ccc([N+](=O)[O-])c(Oc2ncnc(Cl)c2CCl)c1
InChIInChI=1S/C12H9Cl2N3O4/c1-20-7-2-3-9(17(18)19)10(4-7)21-12-8(5-13)11(14)15-6-16-12/h2-4,6H,5H2,1H3
InChIKeyJTBWQWRHPJDUKZ-UHFFFAOYSA-N
XLogP3.58
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.13
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-chloro-5-(chloromethyl)-6-(5-chloro-2-nitrophenoxy)pyrimidine
CID 107088337
4-(2-bromo-4-methoxyphenoxy)-6-chloro-5-(chloromethyl)pyrimidine
CID 107089155
2-[4-chloro-2-(chloromethyl)phenoxy]-4-methoxy-1-nitrobenzene
CID 102702832
4-chloro-5-(chloromethyl)-6-(2-fluoro-6-nitrophenoxy)pyrimidine
CID 107089174
4-chloro-5-(chloromethyl)-6-(3,4-dichlorophenoxy)pyrimidine
CID 107087892
4-chloro-5-ethyl-6-(2-methyl-3-nitrophenoxy)pyrimidine
CID 63735054
4-chloro-5-(chloromethyl)-2-(4-methoxy-2-nitrophenoxy)-1,3-thiazole
CID 80687781
5-ethyl-6-(4-methoxy-3-nitrophenoxy)pyrimidin-4-amine
CID 103202408
3-[6-chloro-5-(chloromethyl)pyrimidin-4-yl]oxy-5-methoxybenzonitrile
CID 107089459
4-(5-methoxy-2-nitrophenoxy)pyridin-2-amine
CID 102703861
4-chloro-6-(5-methoxy-2-nitrophenoxy)-1,3,5-triazin-2-amine
CID 102703874
4-ethyl-5-fluoro-6-(3-methoxy-4-nitrophenoxy)pyrimidine
CID 122145633

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine?
The IUPAC name of 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine (CID 107089340) is 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine?
The canonical SMILES for 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine is COc1ccc([N+](=O)[O-])c(Oc2ncnc(Cl)c2CCl)c1.
What is the InChIKey of 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine?
The InChIKey is JTBWQWRHPJDUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O4/c1-20-7-2-3-9(17(18)19)10(4-7)21-12-8(5-13)11(14)15-6-16-12/h2-4,6H,5H2,1H3.
What are the key properties of 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine?
4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine has a molecular weight of 330.13 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-6-(5-methoxy-2-nitrophenoxy)pyrimidine is sourced from PubChem (CID 107089340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).