3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione

C15H26N3O2+ — CID 4126683

IUPAC3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCC[NH+]1CCCC1
InChIInChI=1S/C15H25N3O2/c1-13-12-14(19)16(2)15(20)18(13)11-5-3-4-8-17-9-6-7-10-17/h12H,3-11H2,1-2H3/p+1
InChIKeyZRLSCSUWGPXHFZ-UHFFFAOYSA-O
MW280.39 g/mol
LogP-0.30
Rot. Bonds6

About 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione

3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione (PubChem CID 4126683) has the molecular formula C15H26N3O2+ and a molecular weight of 280.39 g/mol. Its IUPAC name is 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione
PubChem CID4126683
Molecular FormulaC15H26N3O2+
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCC[NH+]1CCCC1
InChIInChI=1S/C15H25N3O2/c1-13-12-14(19)16(2)15(20)18(13)11-5-3-4-8-17-9-6-7-10-17/h12H,3-11H2,1-2H3/p+1
InChIKeyZRLSCSUWGPXHFZ-UHFFFAOYSA-O
XLogP-0.30
TPSA48.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione with MolForge

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Related Compounds

3-sec-Butyl-6-methyluracil
CID 100019
Uracil, 3-butyl-6-methyl-
CID 70528
Uracil, 6-methyl-4-propyl-
CID 165610
3,6-Dimethyl-1-(5-pyrrolidinylpentyl)-1,3-dihydropyrimidine-2,4-dione
CID 655968
1,3-Dimethyl-6-[[4-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56796823
1,3-Dimethyl-6-[[3-(2-oxoimidazolidin-1-yl)piperidin-1-yl]methyl]pyrimidine-2,4-dione
CID 56821553
N-butyl-2-(4-methyl-2,6-dioxo-3-pentylpyrimidin-1-yl)acetamide
CID 137640869
6-[[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 172433754
1-Butyl-6-methyluracil
CID 12703038
3,6-Dimethyl-1-[5-(diethylamino)pentyl]uracil
CID 3125139
6-[(Cyclopentylamino)methyl]pyrimidine-2,4-diol
CID 387539
3,6-Dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione
CID 3125132

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione (CID 4126683) is 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCC[NH+]1CCCC1.
What is the InChIKey of 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione?
The InChIKey is ZRLSCSUWGPXHFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H25N3O2/c1-13-12-14(19)16(2)15(20)18(13)11-5-3-4-8-17-9-6-7-10-17/h12H,3-11H2,1-2H3/p+1.
What are the key properties of 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione?
3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione has a molecular weight of 280.39 g/mol, XLogP of -0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(5-pyrrolidin-1-ium-1-ylpentyl)pyrimidine-2,4-dione is sourced from PubChem (CID 4126683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).