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

C21H25N3O7 — CID 134135152

IUPAC2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOCOc1cc2ccccc2cc1CCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.NCCO
InChIInChI=1S/C19H18N2O6.C2H7NO/c1-26-10-27-15-9-12-5-3-2-4-11(12)8-13(15)6-7-14-16(18(23)24)20-19(25)21-17(14)22;3-1-2-4/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)(H2,20,21,22,25);4H,1-3H2
InChIKeyPPPRDBGFJFQITQ-UHFFFAOYSA-N
MW431.45 g/mol
LogP0.62
Rot. Bonds8

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

2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134135152) has the molecular formula C21H25N3O7 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134135152
Molecular FormulaC21H25N3O7
Molecular Weight431.45 g/mol
Exact Mass431.17
IUPAC Name2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOCOc1cc2ccccc2cc1CCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.NCCO
InChIInChI=1S/C19H18N2O6.C2H7NO/c1-26-10-27-15-9-12-5-3-2-4-11(12)8-13(15)6-7-14-16(18(23)24)20-19(25)21-17(14)22;3-1-2-4/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)(H2,20,21,22,25);4H,1-3H2
InChIKeyPPPRDBGFJFQITQ-UHFFFAOYSA-N
XLogP0.62
TPSA167.73 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134135152) is 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COCOc1cc2ccccc2cc1CCc1c(C(=O)O)[nH]c(=O)[nH]c1=O.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is PPPRDBGFJFQITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O6.C2H7NO/c1-26-10-27-15-9-12-5-3-2-4-11(12)8-13(15)6-7-14-16(18(23)24)20-19(25)21-17(14)22;3-1-2-4/h2-5,8-9H,6-7,10H2,1H3,(H,23,24)(H2,20,21,22,25);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-[3-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 431.45 g/mol, XLogP of 0.62, 8 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-(methoxymethoxy)naphthalen-2-yl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134135152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).