(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate

C23H20N2O4S — CID 155165159

IUPAC(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc4ccccc4c3)c(=O)c2C)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-8-12-21(13-9-15)30(27,28)29-22-16(2)23(26)25(17(3)24-22)20-11-10-18-6-4-5-7-19(18)14-20/h4-14H,1-3H3
InChIKeyYCTMHQCGBSIUTD-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.08
Rot. Bonds4

About (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate

(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate (PubChem CID 155165159) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate.

Molecular Properties

Compound Name(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate
PubChem CID155165159
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC Name(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc4ccccc4c3)c(=O)c2C)cc1
InChIInChI=1S/C23H20N2O4S/c1-15-8-12-21(13-9-15)30(27,28)29-22-16(2)23(26)25(17(3)24-22)20-11-10-18-6-4-5-7-19(18)14-20/h4-14H,1-3H3
InChIKeyYCTMHQCGBSIUTD-UHFFFAOYSA-N
XLogP4.08
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate?
The IUPAC name of (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate (CID 155165159) is (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate.
What is the SMILES notation for (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate?
The canonical SMILES for (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2nc(C)n(-c3ccc4ccccc4c3)c(=O)c2C)cc1.
What is the InChIKey of (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate?
The InChIKey is YCTMHQCGBSIUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-15-8-12-21(13-9-15)30(27,28)29-22-16(2)23(26)25(17(3)24-22)20-11-10-18-6-4-5-7-19(18)14-20/h4-14H,1-3H3.
What are the key properties of (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate?
(2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate has a molecular weight of 420.49 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-1-naphthalen-2-yl-6-oxopyrimidin-4-yl) 4-methylbenzenesulfonate is sourced from PubChem (CID 155165159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).