3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione

C16H28N3O3+ — CID 7009304

IUPAC3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCC[NH+]1CCOCC1
InChIInChI=1S/C16H27N3O3/c1-14-13-15(20)17(2)16(21)19(14)8-6-4-3-5-7-18-9-11-22-12-10-18/h13H,3-12H2,1-2H3/p+1
InChIKeyLKFXYFIRIHGHRQ-UHFFFAOYSA-O
MW310.42 g/mol
LogP-0.67
Rot. Bonds7

About 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione

3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione (PubChem CID 7009304) has the molecular formula C16H28N3O3+ and a molecular weight of 310.42 g/mol. Its IUPAC name is 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione
PubChem CID7009304
Molecular FormulaC16H28N3O3+
Molecular Weight310.42 g/mol
Exact Mass310.21
IUPAC Name3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCC[NH+]1CCOCC1
InChIInChI=1S/C16H27N3O3/c1-14-13-15(20)17(2)16(21)19(14)8-6-4-3-5-7-18-9-11-22-12-10-18/h13H,3-12H2,1-2H3/p+1
InChIKeyLKFXYFIRIHGHRQ-UHFFFAOYSA-O
XLogP-0.67
TPSA57.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione (CID 7009304) is 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCCC[NH+]1CCOCC1.
What is the InChIKey of 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione?
The InChIKey is LKFXYFIRIHGHRQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H27N3O3/c1-14-13-15(20)17(2)16(21)19(14)8-6-4-3-5-7-18-9-11-22-12-10-18/h13H,3-12H2,1-2H3/p+1.
What are the key properties of 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione?
3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione has a molecular weight of 310.42 g/mol, XLogP of -0.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(6-morpholin-4-ium-4-ylhexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 7009304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).