6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid

C20H23N3O5 — CID 123735312

IUPAC6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid
SMILESCc1cn(C(CC2CCCC2)C(=O)Cc2ccc(C(=O)O)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O5/c1-12-11-23(20(28)22-18(12)25)16(8-13-4-2-3-5-13)17(24)9-15-7-6-14(10-21-15)19(26)27/h6-7,10-11,13,16H,2-5,8-9H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyBGRNGRUHCIPAEK-UHFFFAOYSA-N
MW385.42 g/mol
LogP1.87
Rot. Bonds7

About 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid

6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid (PubChem CID 123735312) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid
PubChem CID123735312
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid
SMILESCc1cn(C(CC2CCCC2)C(=O)Cc2ccc(C(=O)O)cn2)c(=O)[nH]c1=O
InChIInChI=1S/C20H23N3O5/c1-12-11-23(20(28)22-18(12)25)16(8-13-4-2-3-5-13)17(24)9-15-7-6-14(10-21-15)19(26)27/h6-7,10-11,13,16H,2-5,8-9H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyBGRNGRUHCIPAEK-UHFFFAOYSA-N
XLogP1.87
TPSA122.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid (CID 123735312) is 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid is Cc1cn(C(CC2CCCC2)C(=O)Cc2ccc(C(=O)O)cn2)c(=O)[nH]c1=O.
What is the InChIKey of 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid?
The InChIKey is BGRNGRUHCIPAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-12-11-23(20(28)22-18(12)25)16(8-13-4-2-3-5-13)17(24)9-15-7-6-14(10-21-15)19(26)27/h6-7,10-11,13,16H,2-5,8-9H2,1H3,(H,26,27)(H,22,25,28).
What are the key properties of 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid?
6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid has a molecular weight of 385.42 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyclopentyl-3-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-oxobutyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123735312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).