3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione

C12H17N3O6 — CID 66472937

IUPAC3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCC2OCCCO2)c1=O
InChIInChI=1S/C12H17N3O6/c1-2-13-8-9(15(18)19)11(16)14(12(13)17)5-4-10-20-6-3-7-21-10/h8,10H,2-7H2,1H3
InChIKeyIUOTWPFRAKEWFI-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.09
Rot. Bonds5

About 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione

3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione (PubChem CID 66472937) has the molecular formula C12H17N3O6 and a molecular weight of 299.28 g/mol. Its IUPAC name is 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
PubChem CID66472937
Molecular FormulaC12H17N3O6
Molecular Weight299.28 g/mol
Exact Mass299.11
IUPAC Name3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione
SMILESCCn1cc([N+](=O)[O-])c(=O)n(CCC2OCCCO2)c1=O
InChIInChI=1S/C12H17N3O6/c1-2-13-8-9(15(18)19)11(16)14(12(13)17)5-4-10-20-6-3-7-21-10/h8,10H,2-7H2,1H3
InChIKeyIUOTWPFRAKEWFI-UHFFFAOYSA-N
XLogP0.09
TPSA105.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.09
H-Bond Donors ≤ 50
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'}

Analyze 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione with MolForge

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Related Compounds

1-ethyl-5-nitro-3-propylpyrimidine-2,4-dione
CID 142683821
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
3-(3-bromopropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801501
1-ethyl-3-[2-(2-hydroxyethoxy)ethyl]-5-nitropyrimidine-2,4-dione
CID 63798898
1-ethyl-3-(2-hydroxypropyl)-5-nitropyrimidine-2,4-dione
CID 63799076
3-(3-amino-2-hydroxypropyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63800983
3-(2-bromoethyl)-5-nitro-1-propylpyrimidine-2,4-dione
CID 63799747
1-[2-(1,3-dioxan-2-yl)ethyl]-4-methyl-3-nitropyrazole
CID 66473338
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
5-ethyl-3-nitro-1-(oxan-2-yl)pyridin-2-one
CID 154186878
1-ethyl-3-[2-(4-nitrophenyl)ethyl]-2,4-dioxopyrimidine-5-carbonitrile
CID 154774002
1-ethyl-2,4-dioxo-3-(oxolan-2-ylmethyl)pyrimidine-5-carbonitrile
CID 71900037

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione (CID 66472937) is 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione is CCn1cc([N+](=O)[O-])c(=O)n(CCC2OCCCO2)c1=O.
What is the InChIKey of 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
The InChIKey is IUOTWPFRAKEWFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O6/c1-2-13-8-9(15(18)19)11(16)14(12(13)17)5-4-10-20-6-3-7-21-10/h8,10H,2-7H2,1H3.
What are the key properties of 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione?
3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione has a molecular weight of 299.28 g/mol, XLogP of 0.09, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-dioxan-2-yl)ethyl]-1-ethyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 66472937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).