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

C17H23N3O7 — CID 134131421

IUPAC2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOc1cc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc(OC)c1.NCCO
InChIInChI=1S/C15H16N2O6.C2H7NO/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18;3-1-2-4/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21);4H,1-3H2
InChIKeyXYCWMANQMCBMJM-UHFFFAOYSA-N
MW381.39 g/mol
LogP-0.50
Rot. Bonds7

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

2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134131421) has the molecular formula C17H23N3O7 and a molecular weight of 381.39 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134131421
Molecular FormulaC17H23N3O7
Molecular Weight381.39 g/mol
Exact Mass381.15
IUPAC Name2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOc1cc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc(OC)c1.NCCO
InChIInChI=1S/C15H16N2O6.C2H7NO/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18;3-1-2-4/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21);4H,1-3H2
InChIKeyXYCWMANQMCBMJM-UHFFFAOYSA-N
XLogP-0.50
TPSA167.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 5-0.50
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-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134131421) is 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COc1cc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc(OC)c1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is XYCWMANQMCBMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6.C2H7NO/c1-22-9-5-8(6-10(7-9)23-2)3-4-11-12(14(19)20)16-15(21)17-13(11)18;3-1-2-4/h5-7H,3-4H2,1-2H3,(H,19,20)(H2,16,17,18,21);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of -0.50, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(3,5-dimethoxyphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134131421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).