methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate

C11H14N4O5 — CID 141219457

IUPACmethyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCOCC2)nc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-19-10(16)8-6-9(14-11(13-8)15(17)18)12-7-2-4-20-5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeySRQFFCVNWRQDAF-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.76
Rot. Bonds4

About methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate

methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate (PubChem CID 141219457) has the molecular formula C11H14N4O5 and a molecular weight of 282.26 g/mol. Its IUPAC name is methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate
PubChem CID141219457
Molecular FormulaC11H14N4O5
Molecular Weight282.26 g/mol
Exact Mass282.10
IUPAC Namemethyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(NC2CCOCC2)nc([N+](=O)[O-])n1
InChIInChI=1S/C11H14N4O5/c1-19-10(16)8-6-9(14-11(13-8)15(17)18)12-7-2-4-20-5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14)
InChIKeySRQFFCVNWRQDAF-UHFFFAOYSA-N
XLogP0.76
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.76
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 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate (CID 141219457) is methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate is COC(=O)c1cc(NC2CCOCC2)nc([N+](=O)[O-])n1.
What is the InChIKey of methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate?
The InChIKey is SRQFFCVNWRQDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O5/c1-19-10(16)8-6-9(14-11(13-8)15(17)18)12-7-2-4-20-5-3-7/h6-7H,2-5H2,1H3,(H,12,13,14).
What are the key properties of methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate?
methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate has a molecular weight of 282.26 g/mol, XLogP of 0.76, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-nitro-6-(oxan-4-ylamino)pyrimidine-4-carboxylate is sourced from PubChem (CID 141219457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).