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

C17H21N3O7 — CID 134133701

IUPAC2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C15H14N2O6.C2H7NO/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18;3-1-2-4/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22);4H,1-3H2
InChIKeyCDNAJAJFZHCXNR-UHFFFAOYSA-N
MW379.37 g/mol
LogP-0.73
Rot. Bonds6

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

2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134133701) has the molecular formula C17H21N3O7 and a molecular weight of 379.37 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134133701
Molecular FormulaC17H21N3O7
Molecular Weight379.37 g/mol
Exact Mass379.14
IUPAC Name2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C15H14N2O6.C2H7NO/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18;3-1-2-4/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22);4H,1-3H2
InChIKeyCDNAJAJFZHCXNR-UHFFFAOYSA-N
XLogP-0.73
TPSA175.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 5-0.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134133701) is 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1cccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is CDNAJAJFZHCXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O6.C2H7NO/c1-23-14(21)9-4-2-3-8(7-9)5-6-10-11(13(19)20)16-15(22)17-12(10)18;3-1-2-4/h2-4,7H,5-6H2,1H3,(H,19,20)(H2,16,17,18,22);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 379.37 g/mol, XLogP of -0.73, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(3-methoxycarbonylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134133701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).