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

C21H23N3O5 — CID 134154436

IUPAC2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H16N2O4.C2H7NO/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;3-1-2-4/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25);4H,1-3H2
InChIKeyZETJEUBHSZPGJK-UHFFFAOYSA-N
MW397.43 g/mol
LogP1.15
Rot. Bonds6

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

2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid (PubChem CID 134154436) has the molecular formula C21H23N3O5 and a molecular weight of 397.43 g/mol. Its IUPAC name is 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid
PubChem CID134154436
Molecular FormulaC21H23N3O5
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC Name2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid
SMILESNCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H16N2O4.C2H7NO/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;3-1-2-4/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25);4H,1-3H2
InChIKeyZETJEUBHSZPGJK-UHFFFAOYSA-N
XLogP1.15
TPSA149.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 51.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid (CID 134154436) is 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid is NCCO.O=C(O)c1[nH]c(=O)[nH]c(=O)c1CCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid?
The InChIKey is ZETJEUBHSZPGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4.C2H7NO/c22-17-15(16(18(23)24)20-19(25)21-17)11-8-12-6-9-14(10-7-12)13-4-2-1-3-5-13;3-1-2-4/h1-7,9-10H,8,11H2,(H,23,24)(H2,20,21,22,25);4H,1-3H2.
What are the key properties of 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid has a molecular weight of 397.43 g/mol, XLogP of 1.15, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;2,4-dioxo-5-[2-(4-phenylphenyl)ethyl]-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134154436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).