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

C22H28N4O8 — CID 134155043

IUPACbis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C18H14N2O6.2C2H7NO/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23;2*3-1-2-4/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26);2*4H,1-3H2
InChIKeyKMTRWOYNTFHCTF-UHFFFAOYSA-N
MW476.49 g/mol
LogP-0.73
Rot. Bonds7

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

bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134155043) has the molecular formula C22H28N4O8 and a molecular weight of 476.49 g/mol. Its IUPAC name is bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Namebis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134155043
Molecular FormulaC22H28N4O8
Molecular Weight476.49 g/mol
Exact Mass476.19
IUPAC Namebis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc2c(C(=O)O)cccc2c1
InChIInChI=1S/C18H14N2O6.2C2H7NO/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23;2*3-1-2-4/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26);2*4H,1-3H2
InChIKeyKMTRWOYNTFHCTF-UHFFFAOYSA-N
XLogP-0.73
TPSA232.82 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.49
LogP ≤ 5-0.73
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-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134155043) is bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is NCCO.NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc2c(C(=O)O)cccc2c1.
What is the InChIKey of bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is KMTRWOYNTFHCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O6.2C2H7NO/c21-15-13(14(17(24)25)19-18(26)20-15)7-5-9-4-6-11-10(8-9)2-1-3-12(11)16(22)23;2*3-1-2-4/h1-4,6,8H,5,7H2,(H,22,23)(H,24,25)(H2,19,20,21,26);2*4H,1-3H2.
What are the key properties of bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
bis(2-aminoethanol);5-[2-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 476.49 g/mol, XLogP of -0.73, 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-(5-carboxynaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134155043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).