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

C16H27N3O2 — CID 3125132

IUPAC3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCCN1CCCC1
InChIInChI=1S/C16H27N3O2/c1-14-13-15(20)17(2)16(21)19(14)12-6-4-3-5-9-18-10-7-8-11-18/h13H,3-12H2,1-2H3
InChIKeyUHGVKKOOILTOTI-UHFFFAOYSA-N
MW293.41 g/mol
LogP1.51
Rot. Bonds7

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

3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione (PubChem CID 3125132) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione
PubChem CID3125132
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione
SMILESCc1cc(=O)n(C)c(=O)n1CCCCCCN1CCCC1
InChIInChI=1S/C16H27N3O2/c1-14-13-15(20)17(2)16(21)19(14)12-6-4-3-5-9-18-10-7-8-11-18/h13H,3-12H2,1-2H3
InChIKeyUHGVKKOOILTOTI-UHFFFAOYSA-N
XLogP1.51
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 51.51
H-Bond Donors ≤ 50
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-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione?
The IUPAC name of 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione (CID 3125132) is 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione.
What is the SMILES notation for 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione?
The canonical SMILES for 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione is Cc1cc(=O)n(C)c(=O)n1CCCCCCN1CCCC1.
What is the InChIKey of 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione?
The InChIKey is UHGVKKOOILTOTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-14-13-15(20)17(2)16(21)19(14)12-6-4-3-5-9-18-10-7-8-11-18/h13H,3-12H2,1-2H3.
What are the key properties of 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione?
3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione has a molecular weight of 293.41 g/mol, XLogP of 1.51, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-1-(6-pyrrolidin-1-ylhexyl)pyrimidine-2,4-dione is sourced from PubChem (CID 3125132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).