1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate

C14H23N3O3 — CID 135004016

IUPAC1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate
SMILESCC(C)CC1[NH2+]CCC1c1c([O-])n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)7-10-9(5-6-15-10)11-12(18)16(3)14(20)17(4)13(11)19/h8-10,15,18H,5-7H2,1-4H3
InChIKeyWEODDYPDKKQVOG-UHFFFAOYSA-N
MW281.36 g/mol
LogP-1.38
Rot. Bonds3

About 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate

1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate (PubChem CID 135004016) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate
PubChem CID135004016
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate
SMILESCC(C)CC1[NH2+]CCC1c1c([O-])n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)7-10-9(5-6-15-10)11-12(18)16(3)14(20)17(4)13(11)19/h8-10,15,18H,5-7H2,1-4H3
InChIKeyWEODDYPDKKQVOG-UHFFFAOYSA-N
XLogP-1.38
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-1.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate (CID 135004016) is 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate is CC(C)CC1[NH2+]CCC1c1c([O-])n(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate?
The InChIKey is WEODDYPDKKQVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)7-10-9(5-6-15-10)11-12(18)16(3)14(20)17(4)13(11)19/h8-10,15,18H,5-7H2,1-4H3.
What are the key properties of 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate?
1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate has a molecular weight of 281.36 g/mol, XLogP of -1.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-(2-methylpropyl)pyrrolidin-1-ium-3-yl]-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 135004016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).