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

C23H27N3O7 — CID 134143841

IUPAC2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc2cc(CCCCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO
InChIInChI=1S/C21H20N2O6.C2H7NO/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24;3-1-2-4/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28);4H,1-3H2
InChIKeyWUCQIELVMWXJLZ-UHFFFAOYSA-N
MW457.48 g/mol
LogP1.20
Rot. Bonds8

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

2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134143841) has the molecular formula C23H27N3O7 and a molecular weight of 457.48 g/mol. Its IUPAC name is 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134143841
Molecular FormulaC23H27N3O7
Molecular Weight457.48 g/mol
Exact Mass457.18
IUPAC Name2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOC(=O)c1cccc2cc(CCCCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO
InChIInChI=1S/C21H20N2O6.C2H7NO/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24;3-1-2-4/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28);4H,1-3H2
InChIKeyWUCQIELVMWXJLZ-UHFFFAOYSA-N
XLogP1.20
TPSA175.57 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.48
LogP ≤ 51.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134143841) is 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COC(=O)c1cccc2cc(CCCCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)ccc12.NCCO.
What is the InChIKey of 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is WUCQIELVMWXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O6.C2H7NO/c1-29-20(27)15-8-4-6-13-11-12(9-10-14(13)15)5-2-3-7-16-17(19(25)26)22-21(28)23-18(16)24;3-1-2-4/h4,6,8-11H,2-3,5,7H2,1H3,(H,25,26)(H2,22,23,24,28);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 457.48 g/mol, XLogP of 1.20, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[4-(5-methoxycarbonylnaphthalen-2-yl)butyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134143841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).