4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid

C17H21N3O4 — CID 11566146

IUPAC4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid
SMILESCCc1cc(Nc2cc(=O)n(CCCC(=O)O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H21N3O4/c1-3-12-9-13(7-6-11(12)2)18-14-10-15(21)20(17(24)19-14)8-4-5-16(22)23/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyYUCQXFFNNZSPCB-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.02
Rot. Bonds7

About 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid

4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid (PubChem CID 11566146) has the molecular formula C17H21N3O4 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid
PubChem CID11566146
Molecular FormulaC17H21N3O4
Molecular Weight331.37 g/mol
Exact Mass331.15
IUPAC Name4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid
SMILESCCc1cc(Nc2cc(=O)n(CCCC(=O)O)c(=O)[nH]2)ccc1C
InChIInChI=1S/C17H21N3O4/c1-3-12-9-13(7-6-11(12)2)18-14-10-15(21)20(17(24)19-14)8-4-5-16(22)23/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyYUCQXFFNNZSPCB-UHFFFAOYSA-N
XLogP2.02
TPSA104.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid?
The IUPAC name of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid (CID 11566146) is 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid.
What is the SMILES notation for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid?
The canonical SMILES for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid is CCc1cc(Nc2cc(=O)n(CCCC(=O)O)c(=O)[nH]2)ccc1C.
What is the InChIKey of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid?
The InChIKey is YUCQXFFNNZSPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O4/c1-3-12-9-13(7-6-11(12)2)18-14-10-15(21)20(17(24)19-14)8-4-5-16(22)23/h6-7,9-10,18H,3-5,8H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid?
4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid has a molecular weight of 331.37 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(3-ethyl-4-methylanilino)-2,4-dioxo-1H-pyrimidin-3-yl]butanoic acid is sourced from PubChem (CID 11566146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).