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

C26H35N3O4S — CID 57016236

IUPAC5-[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)OC(C(C)C)C(CCc3cnc(N)nc3)C2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-14(2)22-18(8-7-16-11-28-25(27)29-12-16)21(31)23(24(32)33-22)34-20-9-15(3)17(13-30)10-19(20)26(4,5)6/h9-12,14,18,22-23,30H,7-8,13H2,1-6H3,(H2,27,28,29)
InChIKeyBJTAUBQLARBOTA-UHFFFAOYSA-N
MW485.65 g/mol
LogP4.02
Rot. Bonds7

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

5-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (PubChem CID 57016236) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 5-[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 Name5-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione
PubChem CID57016236
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name5-[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)OC(C(C)C)C(CCc3cnc(N)nc3)C2=O)c(C(C)(C)C)cc1CO
InChIInChI=1S/C26H35N3O4S/c1-14(2)22-18(8-7-16-11-28-25(27)29-12-16)21(31)23(24(32)33-22)34-20-9-15(3)17(13-30)10-19(20)26(4,5)6/h9-12,14,18,22-23,30H,7-8,13H2,1-6H3,(H2,27,28,29)
InChIKeyBJTAUBQLARBOTA-UHFFFAOYSA-N
XLogP4.02
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 ≤ 54.02
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 5-[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 5-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione (CID 57016236) is 5-[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 5-[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 5-[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)OC(C(C)C)C(CCc3cnc(N)nc3)C2=O)c(C(C)(C)C)cc1CO.
What is the InChIKey of 5-[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 BJTAUBQLARBOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-14(2)22-18(8-7-16-11-28-25(27)29-12-16)21(31)23(24(32)33-22)34-20-9-15(3)17(13-30)10-19(20)26(4,5)6/h9-12,14,18,22-23,30H,7-8,13H2,1-6H3,(H2,27,28,29).
What are the key properties of 5-[2-(2-aminopyrimidin-5-yl)ethyl]-3-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-6-propan-2-yloxane-2,4-dione?
5-[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 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[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 57016236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).