6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione

C26H35N3O4S — CID 54301621

IUPAC6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,22,30H,7-8,11,14H2,1-6H3,(H2,27,28,29)
InChIKeySEPMUDRFDDGQIS-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.16
Rot. Bonds7

About 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione

6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 54301621) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.

Molecular Properties

Compound Name6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID54301621
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
SMILESCc1cc(SC2C(=O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,22,30H,7-8,11,14H2,1-6H3,(H2,27,28,29)
InChIKeySEPMUDRFDDGQIS-UHFFFAOYSA-N
XLogP4.16
TPSA115.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The IUPAC name of 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 54301621) is 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione.
What is the SMILES notation for 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The canonical SMILES for 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is Cc1cc(SC2C(=O)CC(CCc3cnc(N)nc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
The InChIKey is SEPMUDRFDDGQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-15(2)26(8-7-17-12-28-24(27)29-13-17)11-20(31)22(23(32)33-26)34-21-9-16(3)18(14-30)10-19(21)25(4,5)6/h9-10,12-13,15,22,30H,7-8,11,14H2,1-6H3,(H2,27,28,29).
What are the key properties of 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione has a molecular weight of 485.65 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione is sourced from PubChem (CID 54301621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).