bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C20H30N4O8 — CID 134132554

IUPACbis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1ccccc1CCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O6.2C2H7NO/c19-13-11(12(15(22)23)17-16(24)18-13)8-4-2-6-9-5-1-3-7-10(9)14(20)21;2*3-1-2-4/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,23)(H2,17,18,19,24);2*4H,1-3H2
InChIKeyOFSINXLBQRXJAG-UHFFFAOYSA-N
MW454.48 g/mol
LogP-1.10
Rot. Bonds9

About bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134132554) has the molecular formula C20H30N4O8 and a molecular weight of 454.48 g/mol. Its IUPAC name is bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namebis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134132554
Molecular FormulaC20H30N4O8
Molecular Weight454.48 g/mol
Exact Mass454.21
IUPAC Namebis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1ccccc1CCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C16H16N2O6.2C2H7NO/c19-13-11(12(15(22)23)17-16(24)18-13)8-4-2-6-9-5-1-3-7-10(9)14(20)21;2*3-1-2-4/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,23)(H2,17,18,19,24);2*4H,1-3H2
InChIKeyOFSINXLBQRXJAG-UHFFFAOYSA-N
XLogP-1.10
TPSA232.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 5-1.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134132554) is bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is NCCO.NCCO.O=C(O)c1ccccc1CCCCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.
What is the InChIKey of bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is OFSINXLBQRXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O6.2C2H7NO/c19-13-11(12(15(22)23)17-16(24)18-13)8-4-2-6-9-5-1-3-7-10(9)14(20)21;2*3-1-2-4/h1,3,5,7H,2,4,6,8H2,(H,20,21)(H,22,23)(H2,17,18,19,24);2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 454.48 g/mol, XLogP of -1.10, 9 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);5-[4-(2-carboxyphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134132554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).