1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid

C17H18N2O4 — CID 54554001

IUPAC1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cn(Cc2ccccc2)c(=O)n(CC2(C(=O)O)CC2)c1=O
InChIInChI=1S/C17H18N2O4/c1-12-9-18(10-13-5-3-2-4-6-13)16(23)19(14(12)20)11-17(7-8-17)15(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyZLWWWGAZZYLMOZ-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.23
Rot. Bonds5

About 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid

1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 54554001) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID54554001
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCc1cn(Cc2ccccc2)c(=O)n(CC2(C(=O)O)CC2)c1=O
InChIInChI=1S/C17H18N2O4/c1-12-9-18(10-13-5-3-2-4-6-13)16(23)19(14(12)20)11-17(7-8-17)15(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,21,22)
InChIKeyZLWWWGAZZYLMOZ-UHFFFAOYSA-N
XLogP1.23
TPSA81.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid (CID 54554001) is 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid is Cc1cn(Cc2ccccc2)c(=O)n(CC2(C(=O)O)CC2)c1=O.
What is the InChIKey of 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is ZLWWWGAZZYLMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-12-9-18(10-13-5-3-2-4-6-13)16(23)19(14(12)20)11-17(7-8-17)15(21)22/h2-6,9H,7-8,10-11H2,1H3,(H,21,22).
What are the key properties of 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid?
1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 1.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-benzyl-5-methyl-2,6-dioxopyrimidin-1-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 54554001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).