methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate

C12H10N4O5 — CID 5094735

IUPACmethyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5/c1-20-12(17)7-2-4-8(5-3-7)21-11-9(16(18)19)10(13)14-6-15-11/h2-6H,1H3,(H2,13,14,15)
InChIKeyMFRSDKLDESDLNG-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.55
Rot. Bonds4

About methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate

methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate (PubChem CID 5094735) has the molecular formula C12H10N4O5 and a molecular weight of 290.24 g/mol. Its IUPAC name is methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate.

Molecular Properties

Compound Namemethyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
PubChem CID5094735
Molecular FormulaC12H10N4O5
Molecular Weight290.24 g/mol
Exact Mass290.07
IUPAC Namemethyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate
SMILESCOC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1
InChIInChI=1S/C12H10N4O5/c1-20-12(17)7-2-4-8(5-3-7)21-11-9(16(18)19)10(13)14-6-15-11/h2-6H,1H3,(H2,13,14,15)
InChIKeyMFRSDKLDESDLNG-UHFFFAOYSA-N
XLogP1.55
TPSA130.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.55
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate?
The IUPAC name of methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate (CID 5094735) is methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate.
What is the SMILES notation for methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate?
The canonical SMILES for methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate is COC(=O)c1ccc(Oc2ncnc(N)c2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate?
The InChIKey is MFRSDKLDESDLNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O5/c1-20-12(17)7-2-4-8(5-3-7)21-11-9(16(18)19)10(13)14-6-15-11/h2-6H,1H3,(H2,13,14,15).
What are the key properties of methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate?
methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate has a molecular weight of 290.24 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-amino-5-nitropyrimidin-4-yl)oxybenzoate is sourced from PubChem (CID 5094735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).