4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine

C19H17N3O4 — CID 1128783

IUPAC4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine
SMILESCc1ccc(Oc2nc(C)c([N+](=O)[O-])c(Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-4-8-15(9-5-12)25-18-17(22(23)24)14(3)20-19(21-18)26-16-10-6-13(2)7-11-16/h4-11H,1-3H3
InChIKeyVNILMMPKFVZWOF-UHFFFAOYSA-N
MW351.36 g/mol
LogP4.89
Rot. Bonds5

About 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine

4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine (PubChem CID 1128783) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine.

Molecular Properties

Compound Name4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine
PubChem CID1128783
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine
SMILESCc1ccc(Oc2nc(C)c([N+](=O)[O-])c(Oc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C19H17N3O4/c1-12-4-8-15(9-5-12)25-18-17(22(23)24)14(3)20-19(21-18)26-16-10-6-13(2)7-11-16/h4-11H,1-3H3
InChIKeyVNILMMPKFVZWOF-UHFFFAOYSA-N
XLogP4.89
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine?
The IUPAC name of 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine (CID 1128783) is 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine.
What is the SMILES notation for 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine?
The canonical SMILES for 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine is Cc1ccc(Oc2nc(C)c([N+](=O)[O-])c(Oc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine?
The InChIKey is VNILMMPKFVZWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-4-8-15(9-5-12)25-18-17(22(23)24)14(3)20-19(21-18)26-16-10-6-13(2)7-11-16/h4-11H,1-3H3.
What are the key properties of 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine?
4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine has a molecular weight of 351.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis(4-methylphenoxy)-5-nitropyrimidine is sourced from PubChem (CID 1128783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).