3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione

C16H19N3O5 — CID 3125141

IUPAC3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5/c1-12-11-15(20)17(2)16(21)18(12)9-3-4-10-24-14-7-5-13(6-8-14)19(22)23/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyBBJBPDBQICGUJP-UHFFFAOYSA-N
MW333.34 g/mol
LogP1.62
Rot. Bonds7

About 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione

3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione (PubChem CID 3125141) has the molecular formula C16H19N3O5 and a molecular weight of 333.34 g/mol. Its IUPAC name is 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione
PubChem CID3125141
Molecular FormulaC16H19N3O5
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCOc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H19N3O5/c1-12-11-15(20)17(2)16(21)18(12)9-3-4-10-24-14-7-5-13(6-8-14)19(22)23/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyBBJBPDBQICGUJP-UHFFFAOYSA-N
XLogP1.62
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione (CID 3125141) is 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCOc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione?
The InChIKey is BBJBPDBQICGUJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5/c1-12-11-15(20)17(2)16(21)18(12)9-3-4-10-24-14-7-5-13(6-8-14)19(22)23/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione?
3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione has a molecular weight of 333.34 g/mol, XLogP of 1.62, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[4-(4-nitrophenoxy)butyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3125141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).