bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C18H26N4O8 — CID 134132509

IUPACbis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H12N2O6.2C2H7NO/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19;2*3-1-2-4/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22);2*4H,1-3H2
InChIKeyZVZFMWGTBUKYBZ-UHFFFAOYSA-N
MW426.43 g/mol
LogP-1.88
Rot. Bonds7

About bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134132509) has the molecular formula C18H26N4O8 and a molecular weight of 426.43 g/mol. Its IUPAC name is bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namebis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134132509
Molecular FormulaC18H26N4O8
Molecular Weight426.43 g/mol
Exact Mass426.18
IUPAC Namebis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1
InChIInChI=1S/C14H12N2O6.2C2H7NO/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19;2*3-1-2-4/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22);2*4H,1-3H2
InChIKeyZVZFMWGTBUKYBZ-UHFFFAOYSA-N
XLogP-1.88
TPSA232.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.43
LogP ≤ 5-1.88
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134132509) is bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is NCCO.NCCO.O=C(O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.
What is the InChIKey of bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is ZVZFMWGTBUKYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6.2C2H7NO/c17-11-9(10(13(20)21)15-14(22)16-11)5-4-7-2-1-3-8(6-7)12(18)19;2*3-1-2-4/h1-3,6H,4-5H2,(H,18,19)(H,20,21)(H2,15,16,17,22);2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 426.43 g/mol, XLogP of -1.88, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-aminoethanol);5-[2-(3-carboxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134132509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).