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

C19H27N3O5 — CID 134136646

IUPAC2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO
InChIInChI=1S/C17H20N2O4.C2H7NO/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20;3-1-2-4/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23);4H,1-3H2
InChIKeyFOTUOOKSBVWMQM-UHFFFAOYSA-N
MW377.44 g/mol
LogP0.78
Rot. Bonds5

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

2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134136646) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134136646
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCC(C)(C)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO
InChIInChI=1S/C17H20N2O4.C2H7NO/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20;3-1-2-4/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23);4H,1-3H2
InChIKeyFOTUOOKSBVWMQM-UHFFFAOYSA-N
XLogP0.78
TPSA149.27 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 50.78
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-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134136646) is 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is CC(C)(C)c1ccc(CCc2c(C(=O)O)[nH]c(=O)[nH]c2=O)cc1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is FOTUOOKSBVWMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4.C2H7NO/c1-17(2,3)11-7-4-10(5-8-11)6-9-12-13(15(21)22)18-16(23)19-14(12)20;3-1-2-4/h4-5,7-8H,6,9H2,1-3H3,(H,21,22)(H2,18,19,20,23);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(4-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 0.78, 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-tert-butylphenyl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134136646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).