1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione

C14H21N3O6 — CID 118863790

IUPAC1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CCCOC2CCCCO2)c(=O)n1C
InChIInChI=1S/C14H21N3O6/c1-10-12(17(20)21)13(18)16(14(19)15(10)2)7-5-9-23-11-6-3-4-8-22-11/h11H,3-9H2,1-2H3
InChIKeyJCAASQWMJSRERT-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.70
Rot. Bonds6

About 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione

1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione (PubChem CID 118863790) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
PubChem CID118863790
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione
SMILESCc1c([N+](=O)[O-])c(=O)n(CCCOC2CCCCO2)c(=O)n1C
InChIInChI=1S/C14H21N3O6/c1-10-12(17(20)21)13(18)16(14(19)15(10)2)7-5-9-23-11-6-3-4-8-22-11/h11H,3-9H2,1-2H3
InChIKeyJCAASQWMJSRERT-UHFFFAOYSA-N
XLogP0.70
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3,7-dimethyl-8-nitro-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 10067525
2-(3-nitropropoxy)oxane
CID 13425358
2-[4-(4-nitrophenoxy)butoxy]oxane
CID 86179087
2-(2-nitroethoxy)oxane
CID 3748656
6-amino-3-methyl-1-[3-(oxan-2-yloxy)propyl]quinolin-2-one
CID 155111203
3,3-dimethyl-1-[3-[(2R)-oxan-2-yl]oxypropyl]pyrrolidine-2,5-dione
CID 100761405
8-bromo-3-methyl-1-[3-(oxan-2-yloxy)propyl]-7-(2-trimethylsilylethoxymethyl)purine-2,6-dione
CID 90402652
3-(3,6-dimethyl-5-nitro-2,4-dioxopyrimidin-1-yl)propyl formate
CID 10265186
1-[4-(oxan-2-yloxy)butyl]pyrrolidin-2-one
CID 10977596
2-[(3-methyl-2-nitrophenyl)methoxy]oxane
CID 11622955
18-(oxan-2-yloxy)octadecylphosphanium iodide
CID 157231904
4-(3-nitropyrazol-1-yl)-1-[3-[(2R)-oxan-2-yl]oxypropyl]piperidine
CID 100748594

Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione (CID 118863790) is 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione is Cc1c([N+](=O)[O-])c(=O)n(CCCOC2CCCCO2)c(=O)n1C.
What is the InChIKey of 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione?
The InChIKey is JCAASQWMJSRERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-10-12(17(20)21)13(18)16(14(19)15(10)2)7-5-9-23-11-6-3-4-8-22-11/h11H,3-9H2,1-2H3.
What are the key properties of 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione?
1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione has a molecular weight of 327.34 g/mol, XLogP of 0.70, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-5-nitro-3-[3-(oxan-2-yloxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 118863790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).