1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate

C14H23N3O3 — CID 135004013

IUPAC1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate
SMILESCC(C)C1C[NH+](C)CC1c1c([O-])n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)9-6-15(3)7-10(9)11-12(18)16(4)14(20)17(5)13(11)19/h8-10,18H,6-7H2,1-5H3
InChIKeyBPXXNNUDRGAWGO-UHFFFAOYSA-N
MW281.36 g/mol
LogP-1.96
Rot. Bonds2

About 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate

1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate (PubChem CID 135004013) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate
PubChem CID135004013
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate
SMILESCC(C)C1C[NH+](C)CC1c1c([O-])n(C)c(=O)n(C)c1=O
InChIInChI=1S/C14H23N3O3/c1-8(2)9-6-15(3)7-10(9)11-12(18)16(4)14(20)17(5)13(11)19/h8-10,18H,6-7H2,1-5H3
InChIKeyBPXXNNUDRGAWGO-UHFFFAOYSA-N
XLogP-1.96
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-1.96
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-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate?
The IUPAC name of 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate (CID 135004013) is 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate.
What is the SMILES notation for 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate?
The canonical SMILES for 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate is CC(C)C1C[NH+](C)CC1c1c([O-])n(C)c(=O)n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate?
The InChIKey is BPXXNNUDRGAWGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-8(2)9-6-15(3)7-10(9)11-12(18)16(4)14(20)17(5)13(11)19/h8-10,18H,6-7H2,1-5H3.
What are the key properties of 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate?
1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate has a molecular weight of 281.36 g/mol, XLogP of -1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-methyl-4-propan-2-ylpyrrolidin-1-ium-3-yl)-2,6-dioxopyrimidin-4-olate is sourced from PubChem (CID 135004013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).