2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine

C18H15N3O6 — CID 58243049

IUPAC2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine
SMILESCOc1ccc(Oc2ncc([N+](=O)[O-])c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C18H15N3O6/c1-24-12-3-7-14(8-4-12)26-17-16(21(22)23)11-19-18(20-17)27-15-9-5-13(25-2)6-10-15/h3-11H,1-2H3
InChIKeyCBACIOOXWYQSTB-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.99
Rot. Bonds7

About 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine

2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine (PubChem CID 58243049) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine
PubChem CID58243049
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine
SMILESCOc1ccc(Oc2ncc([N+](=O)[O-])c(Oc3ccc(OC)cc3)n2)cc1
InChIInChI=1S/C18H15N3O6/c1-24-12-3-7-14(8-4-12)26-17-16(21(22)23)11-19-18(20-17)27-15-9-5-13(25-2)6-10-15/h3-11H,1-2H3
InChIKeyCBACIOOXWYQSTB-UHFFFAOYSA-N
XLogP3.99
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.99
H-Bond Donors ≤ 50
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

5-bromo-2-(3-chloro-4-nitrophenoxy)-4-methoxypyrimidine
CID 106999309
[4-(4-methylphenoxy)-5-nitropyrimidin-2-yl]hydrazine
CID 114045144
4-[(6-methoxy-3-nitro-2-pyridinyl)oxy]-N-methylaniline
CID 115323350
5-iodo-2-(4-methoxy-3-nitrophenoxy)pyrimidine
CID 103202147
2-chloro-4-[(6-methyl-3-pyridinyl)oxy]-5-nitropyrimidine
CID 114044250
2-(4-iodophenoxy)-6-methyl-3-nitropyridine
CID 81131555
2-chloro-4-methoxy-5-nitropyrimidine
CID 3801616
6-methoxy-4-methyl-3-nitroquinoline
CID 612778
6-chloro-2-(3,5-dimethoxyphenoxy)-3-nitropyridine
CID 61038338
N-[4-(4-amino-5-nitropyrimidin-2-yl)oxyphenyl]-2-methylpropanamide
CID 133348022
4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine
CID 1128783
5-bromo-2-(4,5-dichloro-2-nitrophenoxy)-4-methoxypyrimidine
CID 107501354

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine?
The IUPAC name of 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine (CID 58243049) is 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine?
The canonical SMILES for 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine is COc1ccc(Oc2ncc([N+](=O)[O-])c(Oc3ccc(OC)cc3)n2)cc1.
What is the InChIKey of 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine?
The InChIKey is CBACIOOXWYQSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-24-12-3-7-14(8-4-12)26-17-16(21(22)23)11-19-18(20-17)27-15-9-5-13(25-2)6-10-15/h3-11H,1-2H3.
What are the key properties of 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine?
2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine has a molecular weight of 369.33 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(4-methoxyphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 58243049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).