2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid

C18H18N6O8S — CID 67612917

IUPAC2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid
SMILESCN(C)c1ccc(C#N)cc1Oc1nc(S(C)=O)nc(NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O8S/c1-23(2)11-5-4-9(8-19)6-12(11)32-16-14(24(29)30)15(21-18(22-16)33(3)31)20-10(17(27)28)7-13(25)26/h4-6,10H,7H2,1-3H3,(H,25,26)(H,27,28)(H,20,21,22)
InChIKeyWSJZFOYBALSTTK-UHFFFAOYSA-N
MW478.44 g/mol
LogP1.19
Rot. Bonds10

About 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid

2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid (PubChem CID 67612917) has the molecular formula C18H18N6O8S and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid.

Molecular Properties

Compound Name2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid
PubChem CID67612917
Molecular FormulaC18H18N6O8S
Molecular Weight478.44 g/mol
Exact Mass478.09
IUPAC Name2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid
SMILESCN(C)c1ccc(C#N)cc1Oc1nc(S(C)=O)nc(NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C18H18N6O8S/c1-23(2)11-5-4-9(8-19)6-12(11)32-16-14(24(29)30)15(21-18(22-16)33(3)31)20-10(17(27)28)7-13(25)26/h4-6,10H,7H2,1-3H3,(H,25,26)(H,27,28)(H,20,21,22)
InChIKeyWSJZFOYBALSTTK-UHFFFAOYSA-N
XLogP1.19
TPSA208.88 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 51.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid?
The IUPAC name of 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid (CID 67612917) is 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid.
What is the SMILES notation for 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid?
The canonical SMILES for 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid is CN(C)c1ccc(C#N)cc1Oc1nc(S(C)=O)nc(NC(CC(=O)O)C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid?
The InChIKey is WSJZFOYBALSTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O8S/c1-23(2)11-5-4-9(8-19)6-12(11)32-16-14(24(29)30)15(21-18(22-16)33(3)31)20-10(17(27)28)7-13(25)26/h4-6,10H,7H2,1-3H3,(H,25,26)(H,27,28)(H,20,21,22).
What are the key properties of 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid?
2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid has a molecular weight of 478.44 g/mol, XLogP of 1.19, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[5-cyano-2-(dimethylamino)phenoxy]-2-methylsulfinyl-5-nitropyrimidin-4-yl]amino]butanedioic acid is sourced from PubChem (CID 67612917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).