methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate

C15H15N3O6 — CID 23483400

IUPACmethyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6/c1-9(2)23-13-12(18(20)21)14(17-8-16-13)24-11-6-4-10(5-7-11)15(19)22-3/h4-9H,1-3H3
InChIKeyIDVGSSCVUHPDPZ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.75
Rot. Bonds6

About methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate

methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate (PubChem CID 23483400) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
PubChem CID23483400
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC Namemethyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1
InChIInChI=1S/C15H15N3O6/c1-9(2)23-13-12(18(20)21)14(17-8-16-13)24-11-6-4-10(5-7-11)15(19)22-3/h4-9H,1-3H3
InChIKeyIDVGSSCVUHPDPZ-UHFFFAOYSA-N
XLogP2.75
TPSA113.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.75
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

methyl 4-[6-(4-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483452
methyl 4-[6-(2-methoxyphenoxy)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483451
methyl 4-[[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]amino]benzoate
CID 22533746
methyl 4-[6-(2-methylanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483341
methyl 4-[6-[2-(4-chlorobenzoyl)hydrazinyl]-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483374
methyl 4-[6-(2,4-difluoroanilino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483429
2-methylpropyl 4-[(5-nitro-6-propan-2-yloxypyrimidin-4-yl)amino]benzoate
CID 22533848
methyl 4-[6-(3-morpholin-4-ylpropylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483309
methyl 4-[(5-methyl-3-nitro-2-pyridinyl)oxy]benzoate
CID 66277880
1-[4-(6-amino-5-nitropyrimidin-4-yl)oxyphenyl]ethanone
CID 3611764
methyl 4-[6-(2-morpholin-4-ylethylamino)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483432
methyl 4-[6-(4-benzylpiperazin-1-yl)-5-nitropyrimidin-4-yl]oxybenzoate
CID 23483280

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate (CID 23483400) is methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc(OC(C)C)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate?
The InChIKey is IDVGSSCVUHPDPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-9(2)23-13-12(18(20)21)14(17-8-16-13)24-11-6-4-10(5-7-11)15(19)22-3/h4-9H,1-3H3.
What are the key properties of methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate?
methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate has a molecular weight of 333.30 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-nitro-6-propan-2-yloxypyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 23483400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).