(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

C24H31N3O4S — CID 146197404

IUPAC(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCOc1cc2c(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc(C)nc2cn1
InChIInChI=1S/C24H31N3O4S/c1-13(2)17-9-18(14(3)4)23(19(10-17)15(5)6)32(28,29)31-24-20-11-22(30-8)25-12-21(20)26-16(7)27-24/h9-15H,1-8H3
InChIKeyZGVFTRLYCJEGRY-UHFFFAOYSA-N
MW457.60 g/mol
LogP5.48
Rot. Bonds7

About (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate

(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (PubChem CID 146197404) has the molecular formula C24H31N3O4S and a molecular weight of 457.60 g/mol. Its IUPAC name is (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.

Molecular Properties

Compound Name(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
PubChem CID146197404
Molecular FormulaC24H31N3O4S
Molecular Weight457.60 g/mol
Exact Mass457.20
IUPAC Name(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate
SMILESCOc1cc2c(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc(C)nc2cn1
InChIInChI=1S/C24H31N3O4S/c1-13(2)17-9-18(14(3)4)23(19(10-17)15(5)6)32(28,29)31-24-20-11-22(30-8)25-12-21(20)26-16(7)27-24/h9-15H,1-8H3
InChIKeyZGVFTRLYCJEGRY-UHFFFAOYSA-N
XLogP5.48
TPSA91.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.60
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The IUPAC name of (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate (CID 146197404) is (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate.
What is the SMILES notation for (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The canonical SMILES for (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is COc1cc2c(OS(=O)(=O)c3c(C(C)C)cc(C(C)C)cc3C(C)C)nc(C)nc2cn1.
What is the InChIKey of (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
The InChIKey is ZGVFTRLYCJEGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4S/c1-13(2)17-9-18(14(3)4)23(19(10-17)15(5)6)32(28,29)31-24-20-11-22(30-8)25-12-21(20)26-16(7)27-24/h9-15H,1-8H3.
What are the key properties of (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate?
(6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate has a molecular weight of 457.60 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methoxy-2-methylpyrido[3,4-d]pyrimidin-4-yl) 2,4,6-tri(propan-2-yl)benzenesulfonate is sourced from PubChem (CID 146197404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).