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

C16H20N4O6 — CID 134142176

IUPAC2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C14H13N3O5.C2H7NO/c15-11(18)8-3-1-2-7(6-8)4-5-9-10(13(20)21)16-14(22)17-12(9)19;3-1-2-4/h1-3,6H,4-5H2,(H2,15,18)(H,20,21)(H2,16,17,19,22);4H,1-3H2
InChIKeyIJXHGQSQOUWXFB-UHFFFAOYSA-N
MW364.36 g/mol
LogP-1.42
Rot. Bonds6

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

2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134142176) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134142176
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Name2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESNC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C14H13N3O5.C2H7NO/c15-11(18)8-3-1-2-7(6-8)4-5-9-10(13(20)21)16-14(22)17-12(9)19;3-1-2-4/h1-3,6H,4-5H2,(H2,15,18)(H,20,21)(H2,16,17,19,22);4H,1-3H2
InChIKeyIJXHGQSQOUWXFB-UHFFFAOYSA-N
XLogP-1.42
TPSA192.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 5-1.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134142176) is 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is NC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is IJXHGQSQOUWXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O5.C2H7NO/c15-11(18)8-3-1-2-7(6-8)4-5-9-10(13(20)21)16-14(22)17-12(9)19;3-1-2-4/h1-3,6H,4-5H2,(H2,15,18)(H,20,21)(H2,16,17,19,22);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 364.36 g/mol, XLogP of -1.42, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(3-carbamoylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134142176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).