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

C16H21N3O5 — CID 134134984

IUPAC2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO
InChIInChI=1S/C14H14N2O4.C2H7NO/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17;3-1-2-4/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20);4H,1-3H2
InChIKeyVASWYRSBCAURAG-UHFFFAOYSA-N
MW335.36 g/mol
LogP-0.21
Rot. Bonds5

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

2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134134984) has the molecular formula C16H21N3O5 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134134984
Molecular FormulaC16H21N3O5
Molecular Weight335.36 g/mol
Exact Mass335.15
IUPAC Name2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCc1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO
InChIInChI=1S/C14H14N2O4.C2H7NO/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17;3-1-2-4/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20);4H,1-3H2
InChIKeyVASWYRSBCAURAG-UHFFFAOYSA-N
XLogP-0.21
TPSA149.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134134984) is 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is Cc1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is VASWYRSBCAURAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4.C2H7NO/c1-8-2-4-9(5-3-8)6-7-10-11(13(18)19)15-14(20)16-12(10)17;3-1-2-4/h2-5H,6-7H2,1H3,(H,18,19)(H2,15,16,17,20);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 335.36 g/mol, XLogP of -0.21, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134134984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).