1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione

C10H15N3O5 — CID 103037337

IUPAC1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
SMILESCOC(C)(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-10(2,18-3)4-5-12-6-7(13(16)17)8(14)11-9(12)15/h6H,4-5H2,1-3H3,(H,11,14,15)
InChIKeyBCBWLHRSKLFNDQ-UHFFFAOYSA-N
MW257.25 g/mol
LogP0.26
Rot. Bonds5

About 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione

1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione (PubChem CID 103037337) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
PubChem CID103037337
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione
SMILESCOC(C)(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O
InChIInChI=1S/C10H15N3O5/c1-10(2,18-3)4-5-12-6-7(13(16)17)8(14)11-9(12)15/h6H,4-5H2,1-3H3,(H,11,14,15)
InChIKeyBCBWLHRSKLFNDQ-UHFFFAOYSA-N
XLogP0.26
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
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 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione (CID 103037337) is 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione is COC(C)(C)CCn1cc([N+](=O)[O-])c(=O)[nH]c1=O.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is BCBWLHRSKLFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-10(2,18-3)4-5-12-6-7(13(16)17)8(14)11-9(12)15/h6H,4-5H2,1-3H3,(H,11,14,15).
What are the key properties of 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione?
1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 257.25 g/mol, XLogP of 0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 103037337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).