5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

C21H27N6O5+ — CID 123983896

IUPAC5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCOCCOCC[n+]1cc(-c2cccc([C@@H](C)NC(=O)c3[nH]c(=O)[nH]c(=O)c3N)c2)c[nH]1
InChIInChI=1S/C21H26N6O5/c1-13(24-20(29)18-17(22)19(28)26-21(30)25-18)14-4-3-5-15(10-14)16-11-23-27(12-16)6-7-32-9-8-31-2/h3-5,10-13H,6-9H2,1-2H3,(H5,22,24,25,26,28,29,30)/p+1/t13-/m1/s1
InChIKeyWHTAEDHPHYXWAT-CYBMUJFWSA-O
MW443.48 g/mol
LogP0.08
Rot. Bonds10

About 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide

5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (PubChem CID 123983896) has the molecular formula C21H27N6O5+ and a molecular weight of 443.48 g/mol. Its IUPAC name is 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
PubChem CID123983896
Molecular FormulaC21H27N6O5+
Molecular Weight443.48 g/mol
Exact Mass443.20
IUPAC Name5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide
SMILESCOCCOCC[n+]1cc(-c2cccc([C@@H](C)NC(=O)c3[nH]c(=O)[nH]c(=O)c3N)c2)c[nH]1
InChIInChI=1S/C21H26N6O5/c1-13(24-20(29)18-17(22)19(28)26-21(30)25-18)14-4-3-5-15(10-14)16-11-23-27(12-16)6-7-32-9-8-31-2/h3-5,10-13H,6-9H2,1-2H3,(H5,22,24,25,26,28,29,30)/p+1/t13-/m1/s1
InChIKeyWHTAEDHPHYXWAT-CYBMUJFWSA-O
XLogP0.08
TPSA158.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 50.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide (CID 123983896) is 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is COCCOCC[n+]1cc(-c2cccc([C@@H](C)NC(=O)c3[nH]c(=O)[nH]c(=O)c3N)c2)c[nH]1.
What is the InChIKey of 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
The InChIKey is WHTAEDHPHYXWAT-CYBMUJFWSA-O. The full InChI is InChI=1S/C21H26N6O5/c1-13(24-20(29)18-17(22)19(28)26-21(30)25-18)14-4-3-5-15(10-14)16-11-23-27(12-16)6-7-32-9-8-31-2/h3-5,10-13H,6-9H2,1-2H3,(H5,22,24,25,26,28,29,30)/p+1/t13-/m1/s1.
What are the key properties of 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide?
5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide has a molecular weight of 443.48 g/mol, XLogP of 0.08, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1R)-1-[3-[2-[2-(2-methoxyethoxy)ethyl]-1H-pyrazol-2-ium-4-yl]phenyl]ethyl]-2,4-dioxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 123983896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).