2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C17H18N6O7 — CID 134141516

IUPAC2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(-n2cc(-c3c(C(=O)O)[nH]c(=O)[nH]c3=O)nn2)cc1.NCCO
InChIInChI=1S/C15H11N5O6.C2H7NO/c1-26-14(24)7-2-4-8(5-3-7)20-6-9(18-19-20)10-11(13(22)23)16-15(25)17-12(10)21;3-1-2-4/h2-6H,1H3,(H,22,23)(H2,16,17,21,25);4H,1-3H2
InChIKeyUNQWYZAMFANPLV-UHFFFAOYSA-N
MW418.37 g/mol
LogP-1.27
Rot. Bonds5

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

2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134141516) has the molecular formula C17H18N6O7 and a molecular weight of 418.37 g/mol. Its IUPAC name is 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134141516
Molecular FormulaC17H18N6O7
Molecular Weight418.37 g/mol
Exact Mass418.12
IUPAC Name2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1ccc(-n2cc(-c3c(C(=O)O)[nH]c(=O)[nH]c3=O)nn2)cc1.NCCO
InChIInChI=1S/C15H11N5O6.C2H7NO/c1-26-14(24)7-2-4-8(5-3-7)20-6-9(18-19-20)10-11(13(22)23)16-15(25)17-12(10)21;3-1-2-4/h2-6H,1H3,(H,22,23)(H2,16,17,21,25);4H,1-3H2
InChIKeyUNQWYZAMFANPLV-UHFFFAOYSA-N
XLogP-1.27
TPSA206.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.37
LogP ≤ 5-1.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134141516) is 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1ccc(-n2cc(-c3c(C(=O)O)[nH]c(=O)[nH]c3=O)nn2)cc1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is UNQWYZAMFANPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O6.C2H7NO/c1-26-14(24)7-2-4-8(5-3-7)20-6-9(18-19-20)10-11(13(22)23)16-15(25)17-12(10)21;3-1-2-4/h2-6H,1H3,(H,22,23)(H2,16,17,21,25);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 418.37 g/mol, XLogP of -1.27, 5 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[1-(4-methoxycarbonylphenyl)triazol-4-yl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).