2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid

C18H19N5O5S — CID 22102539

IUPAC2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCSc1nc(NC(C(=O)O)C(C)C)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C18H19N5O5S/c1-9(2)13(17(24)25)20-15-14(23(26)27)16(22-18(21-15)29-4)28-12-7-11(8-19)6-5-10(12)3/h5-7,9,13H,1-4H3,(H,24,25)(H,20,21,22)
InChIKeyPWKHRNIFZVJDMV-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.60
Rot. Bonds8

About 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid

2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid (PubChem CID 22102539) has the molecular formula C18H19N5O5S and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
PubChem CID22102539
Molecular FormulaC18H19N5O5S
Molecular Weight417.45 g/mol
Exact Mass417.11
IUPAC Name2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid
SMILESCSc1nc(NC(C(=O)O)C(C)C)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2C)n1
InChIInChI=1S/C18H19N5O5S/c1-9(2)13(17(24)25)20-15-14(23(26)27)16(22-18(21-15)29-4)28-12-7-11(8-19)6-5-10(12)3/h5-7,9,13H,1-4H3,(H,24,25)(H,20,21,22)
InChIKeyPWKHRNIFZVJDMV-UHFFFAOYSA-N
XLogP3.60
TPSA151.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid (CID 22102539) is 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid is CSc1nc(NC(C(=O)O)C(C)C)c([N+](=O)[O-])c(Oc2cc(C#N)ccc2C)n1.
What is the InChIKey of 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid?
The InChIKey is PWKHRNIFZVJDMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5S/c1-9(2)13(17(24)25)20-15-14(23(26)27)16(22-18(21-15)29-4)28-12-7-11(8-19)6-5-10(12)3/h5-7,9,13H,1-4H3,(H,24,25)(H,20,21,22).
What are the key properties of 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid?
2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid has a molecular weight of 417.45 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-cyano-2-methylphenoxy)-2-methylsulfanyl-5-nitropyrimidin-4-yl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22102539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).