3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione

C26H34N2O4S — CID 54254348

IUPAC3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,23,29H,7-8,11,14H2,1-6H3
InChIKeyQYYQUWZYRSWCHX-UHFFFAOYSA-N
MW470.64 g/mol
LogP4.58
Rot. Bonds7

About 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione

3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione (PubChem CID 54254348) has the molecular formula C26H34N2O4S and a molecular weight of 470.64 g/mol. Its IUPAC name is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione.

Molecular Properties

Compound Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione
PubChem CID54254348
Molecular FormulaC26H34N2O4S
Molecular Weight470.64 g/mol
Exact Mass470.22
IUPAC Name3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,23,29H,7-8,11,14H2,1-6H3
InChIKeyQYYQUWZYRSWCHX-UHFFFAOYSA-N
XLogP4.58
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione?
The IUPAC name of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione (CID 54254348) is 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione.
What is the SMILES notation for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione?
The canonical SMILES for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3cncnc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione?
The InChIKey is QYYQUWZYRSWCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4S/c1-16(2)26(8-7-18-12-27-15-28-13-18)11-21(30)23(24(31)32-26)33-22-9-17(3)19(14-29)10-20(22)25(4,5)6/h9-10,12-13,15-16,23,29H,7-8,11,14H2,1-6H3.
What are the key properties of 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione?
3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione has a molecular weight of 470.64 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yl-6-(2-pyrimidin-5-ylethyl)oxane-2,4-dione is sourced from PubChem (CID 54254348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).