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

C19H25N3O7 — CID 134135269

IUPAC2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C17H18N2O6.C2H7NO/c1-25-16(23)11-7-4-6-10(9-11)5-2-3-8-12-13(15(21)22)18-17(24)19-14(12)20;3-1-2-4/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)(H2,18,19,20,24);4H,1-3H2
InChIKeySJQRZBPYGFEBNA-UHFFFAOYSA-N
MW407.42 g/mol
LogP0.05
Rot. Bonds8

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

2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134135269) has the molecular formula C19H25N3O7 and a molecular weight of 407.42 g/mol. Its IUPAC name is 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134135269
Molecular FormulaC19H25N3O7
Molecular Weight407.42 g/mol
Exact Mass407.17
IUPAC Name2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO
InChIInChI=1S/C17H18N2O6.C2H7NO/c1-25-16(23)11-7-4-6-10(9-11)5-2-3-8-12-13(15(21)22)18-17(24)19-14(12)20;3-1-2-4/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)(H2,18,19,20,24);4H,1-3H2
InChIKeySJQRZBPYGFEBNA-UHFFFAOYSA-N
XLogP0.05
TPSA175.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134135269) is 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1cccc(CCCCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)c1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is SJQRZBPYGFEBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O6.C2H7NO/c1-25-16(23)11-7-4-6-10(9-11)5-2-3-8-12-13(15(21)22)18-17(24)19-14(12)20;3-1-2-4/h4,6-7,9H,2-3,5,8H2,1H3,(H,21,22)(H2,18,19,20,24);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 407.42 g/mol, XLogP of 0.05, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[4-(3-methoxycarbonylphenyl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134135269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).