2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid

C21H22N6O7S2 — CID 22102629

IUPAC2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid
SMILESCSc1nc(Oc2cc(CC(=O)N(C)C)cc(-c3ncc[nH]3)c2)c([N+](=O)[O-])c(OC(CS)C(=O)O)n1
InChIInChI=1S/C21H22N6O7S2/c1-26(2)15(28)8-11-6-12(17-22-4-5-23-17)9-13(7-11)33-18-16(27(31)32)19(25-21(24-18)36-3)34-14(10-35)20(29)30/h4-7,9,14,35H,8,10H2,1-3H3,(H,22,23)(H,29,30)
InChIKeyWWTMUIMNDWVQTA-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.68
Rot. Bonds11

About 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid

2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid (PubChem CID 22102629) has the molecular formula C21H22N6O7S2 and a molecular weight of 534.58 g/mol. Its IUPAC name is 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid
PubChem CID22102629
Molecular FormulaC21H22N6O7S2
Molecular Weight534.58 g/mol
Exact Mass534.10
IUPAC Name2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid
SMILESCSc1nc(Oc2cc(CC(=O)N(C)C)cc(-c3ncc[nH]3)c2)c([N+](=O)[O-])c(OC(CS)C(=O)O)n1
InChIInChI=1S/C21H22N6O7S2/c1-26(2)15(28)8-11-6-12(17-22-4-5-23-17)9-13(7-11)33-18-16(27(31)32)19(25-21(24-18)36-3)34-14(10-35)20(29)30/h4-7,9,14,35H,8,10H2,1-3H3,(H,22,23)(H,29,30)
InChIKeyWWTMUIMNDWVQTA-UHFFFAOYSA-N
XLogP2.68
TPSA173.67 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid?
The IUPAC name of 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid (CID 22102629) is 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid.
What is the SMILES notation for 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid?
The canonical SMILES for 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid is CSc1nc(Oc2cc(CC(=O)N(C)C)cc(-c3ncc[nH]3)c2)c([N+](=O)[O-])c(OC(CS)C(=O)O)n1.
What is the InChIKey of 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid?
The InChIKey is WWTMUIMNDWVQTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O7S2/c1-26(2)15(28)8-11-6-12(17-22-4-5-23-17)9-13(7-11)33-18-16(27(31)32)19(25-21(24-18)36-3)34-14(10-35)20(29)30/h4-7,9,14,35H,8,10H2,1-3H3,(H,22,23)(H,29,30).
What are the key properties of 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid?
2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid has a molecular weight of 534.58 g/mol, XLogP of 2.68, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-[2-(dimethylamino)-2-oxoethyl]-5-(1H-imidazol-2-yl)phenoxy]-2-methylsulfanyl-5-nitropyrimidin-4-yl]oxy-3-sulfanylpropanoic acid is sourced from PubChem (CID 22102629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).