2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid

C23H24N2O5 — CID 58203423

IUPAC2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid
SMILESC#Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2(CC(=O)O)CC2)c1
InChIInChI=1S/C23H24N2O5/c1-5-15-8-14(4)9-16(10-15)20(28)19-18(13(2)3)21(29)24-22(30)25(19)12-23(6-7-23)11-17(26)27/h1,8-10,13H,6-7,11-12H2,2-4H3,(H,26,27)(H,24,29,30)
InChIKeyFLNCXGRMMHKTMX-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.44
Rot. Bonds7

About 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid

2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid (PubChem CID 58203423) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid
PubChem CID58203423
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid
SMILESC#Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2(CC(=O)O)CC2)c1
InChIInChI=1S/C23H24N2O5/c1-5-15-8-14(4)9-16(10-15)20(28)19-18(13(2)3)21(29)24-22(30)25(19)12-23(6-7-23)11-17(26)27/h1,8-10,13H,6-7,11-12H2,2-4H3,(H,26,27)(H,24,29,30)
InChIKeyFLNCXGRMMHKTMX-UHFFFAOYSA-N
XLogP2.44
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid (CID 58203423) is 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid is C#Cc1cc(C)cc(C(=O)c2c(C(C)C)c(=O)[nH]c(=O)n2CC2(CC(=O)O)CC2)c1.
What is the InChIKey of 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid?
The InChIKey is FLNCXGRMMHKTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-5-15-8-14(4)9-16(10-15)20(28)19-18(13(2)3)21(29)24-22(30)25(19)12-23(6-7-23)11-17(26)27/h1,8-10,13H,6-7,11-12H2,2-4H3,(H,26,27)(H,24,29,30).
What are the key properties of 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid?
2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid has a molecular weight of 408.45 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-(3-ethynyl-5-methylbenzoyl)-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methyl]cyclopropyl]acetic acid is sourced from PubChem (CID 58203423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).