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

C21H23N3O7 — CID 134138701

IUPAC2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO
InChIInChI=1S/C19H16N2O6.C2H7NO/c1-27-18(25)13-4-2-3-11-9-10(5-7-12(11)13)6-8-14-15(17(23)24)20-19(26)21-16(14)22;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,23,24)(H2,20,21,22,26);4H,1-3H2
InChIKeyRXUBKMRKJXOKBN-UHFFFAOYSA-N
MW429.43 g/mol
LogP0.42
Rot. Bonds6

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

2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134138701) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134138701
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO
InChIInChI=1S/C19H16N2O6.C2H7NO/c1-27-18(25)13-4-2-3-11-9-10(5-7-12(11)13)6-8-14-15(17(23)24)20-19(26)21-16(14)22;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,23,24)(H2,20,21,22,26);4H,1-3H2
InChIKeyRXUBKMRKJXOKBN-UHFFFAOYSA-N
XLogP0.42
TPSA175.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 50.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134138701) is 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1cccc2cc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is RXUBKMRKJXOKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O6.C2H7NO/c1-27-18(25)13-4-2-3-11-9-10(5-7-12(11)13)6-8-14-15(17(23)24)20-19(26)21-16(14)22;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,23,24)(H2,20,21,22,26);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 429.43 g/mol, XLogP of 0.42, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(5-methoxycarbonylnaphthalen-2-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134138701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).