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

C15H17N3O5 — CID 3644908

IUPAC3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-11-9-14(19)16(2)15(20)17(11)7-4-8-23-13-6-3-5-12(10-13)18(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyUBBOMFGWNAGEOW-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.23
Rot. Bonds6

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

3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione (PubChem CID 3644908) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione
PubChem CID3644908
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCOc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5/c1-11-9-14(19)16(2)15(20)17(11)7-4-8-23-13-6-3-5-12(10-13)18(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyUBBOMFGWNAGEOW-UHFFFAOYSA-N
XLogP1.23
TPSA96.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.23
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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Related Compounds

1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
4-methyl-1-[2-(3-nitrophenoxy)ethyl]pyridin-2-one
CID 75484382
1-nitro-3-octoxybenzene
CID 3442932
2,6-dimethyl-4-[3-(3-nitrophenoxy)propyl]morpholine
CID 2995034
1-methyl-4-[2-(3-nitrophenoxy)ethyl]piperazine;hydrochloride
CID 2993253
1-nitro-3-pent-4-enoxybenzene
CID 11183362
4-(3-nitrophenoxy)butan-2-one
CID 60693072
3-(3-nitrophenoxy)-N,N-dipropylpropan-1-amine
CID 22012920
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
3-[3-(3-nitrophenoxy)propyl]quinazolin-4-one
CID 2995196
1-(2-ethylsulfanylethoxy)-3-nitrobenzene
CID 60542074
N,N-bis(2-chloroethyl)-4-(3-nitrophenoxy)butan-1-amine
CID 57448093

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione (CID 3644908) is 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCOc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione?
The InChIKey is UBBOMFGWNAGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-11-9-14(19)16(2)15(20)17(11)7-4-8-23-13-6-3-5-12(10-13)18(21)22/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione?
3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione has a molecular weight of 319.32 g/mol, XLogP of 1.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-[3-(3-nitrophenoxy)propyl]pyrimidine-2,4-dione is sourced from PubChem (CID 3644908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).