1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

C10H15N3O4 — CID 11615652

IUPAC1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C10H15N3O4/c1-6(2)5-12-9(14)8(13(16)17)7(3)11(4)10(12)15/h6H,5H2,1-4H3
InChIKeyOTTXHVDIBKLLRP-UHFFFAOYSA-N
MW241.25 g/mol
LogP0.42
Rot. Bonds3

About 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione

1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (PubChem CID 11615652) has the molecular formula C10H15N3O4 and a molecular weight of 241.25 g/mol. Its IUPAC name is 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
PubChem CID11615652
Molecular FormulaC10H15N3O4
Molecular Weight241.25 g/mol
Exact Mass241.11
IUPAC Name1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1C
InChIInChI=1S/C10H15N3O4/c1-6(2)5-12-9(14)8(13(16)17)7(3)11(4)10(12)15/h6H,5H2,1-4H3
InChIKeyOTTXHVDIBKLLRP-UHFFFAOYSA-N
XLogP0.42
TPSA87.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 50.42
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 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione (CID 11615652) is 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)n(CC(C)C)c(=O)n1C.
What is the InChIKey of 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
The InChIKey is OTTXHVDIBKLLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4/c1-6(2)5-12-9(14)8(13(16)17)7(3)11(4)10(12)15/h6H,5H2,1-4H3.
What are the key properties of 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione?
1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione has a molecular weight of 241.25 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-3-(2-methylpropyl)-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 11615652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).