2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

C20H23N3O6 — CID 134134663

IUPAC2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOc1ccc2cccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)c2c1.NCCO
InChIInChI=1S/C18H16N2O5.C2H7NO/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24);4H,1-3H2
InChIKeyLRVNDQWDGGVSMV-UHFFFAOYSA-N
MW401.42 g/mol
LogP0.65
Rot. Bonds6

About 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid

2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (PubChem CID 134134663) has the molecular formula C20H23N3O6 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.

Molecular Properties

Compound Name2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
PubChem CID134134663
Molecular FormulaC20H23N3O6
Molecular Weight401.42 g/mol
Exact Mass401.16
IUPAC Name2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid
SMILESCOc1ccc2cccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)c2c1.NCCO
InChIInChI=1S/C18H16N2O5.C2H7NO/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24);4H,1-3H2
InChIKeyLRVNDQWDGGVSMV-UHFFFAOYSA-N
XLogP0.65
TPSA158.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 50.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The IUPAC name of 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid (CID 134134663) is 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid.
What is the SMILES notation for 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The canonical SMILES for 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is COc1ccc2cccc(CCc3c(C(=O)O)[nH]c(=O)[nH]c3=O)c2c1.NCCO.
What is the InChIKey of 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
The InChIKey is LRVNDQWDGGVSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5.C2H7NO/c1-25-12-7-5-10-3-2-4-11(14(10)9-12)6-8-13-15(17(22)23)19-18(24)20-16(13)21;3-1-2-4/h2-5,7,9H,6,8H2,1H3,(H,22,23)(H2,19,20,21,24);4H,1-3H2.
What are the key properties of 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid?
2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid has a molecular weight of 401.42 g/mol, XLogP of 0.65, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;5-[2-(7-methoxynaphthalen-1-yl)ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxylic acid is sourced from PubChem (CID 134134663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).