2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

C35H31N7O3S3 — CID 145202663

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESNc1cc(=O)nc(SC(CCc2cc(/C=N/c3nccs3)ccc2O)C(=O)Nc2nc(-c3ccccc3)cs2)n1CCc1ccccc1
InChIInChI=1S/C35H31N7O3S3/c36-30-20-31(44)40-35(42(30)17-15-23-7-3-1-4-8-23)48-29(32(45)41-34-39-27(22-47-34)25-9-5-2-6-10-25)14-12-26-19-24(11-13-28(26)43)21-38-33-37-16-18-46-33/h1-11,13,16,18-22,29,43H,12,14-15,17,36H2,(H,39,41,45)/b38-21+
InChIKeyLBOBVAUFRKOFHH-BBUXEPKYSA-N
MW693.88 g/mol
LogP6.84
Rot. Bonds13

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (PubChem CID 145202663) has the molecular formula C35H31N7O3S3 and a molecular weight of 693.88 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
PubChem CID145202663
Molecular FormulaC35H31N7O3S3
Molecular Weight693.88 g/mol
Exact Mass693.17
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide
SMILESNc1cc(=O)nc(SC(CCc2cc(/C=N/c3nccs3)ccc2O)C(=O)Nc2nc(-c3ccccc3)cs2)n1CCc1ccccc1
InChIInChI=1S/C35H31N7O3S3/c36-30-20-31(44)40-35(42(30)17-15-23-7-3-1-4-8-23)48-29(32(45)41-34-39-27(22-47-34)25-9-5-2-6-10-25)14-12-26-19-24(11-13-28(26)43)21-38-33-37-16-18-46-33/h1-11,13,16,18-22,29,43H,12,14-15,17,36H2,(H,39,41,45)/b38-21+
InChIKeyLBOBVAUFRKOFHH-BBUXEPKYSA-N
XLogP6.84
TPSA148.38 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500693.88
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide (CID 145202663) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is Nc1cc(=O)nc(SC(CCc2cc(/C=N/c3nccs3)ccc2O)C(=O)Nc2nc(-c3ccccc3)cs2)n1CCc1ccccc1.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is LBOBVAUFRKOFHH-BBUXEPKYSA-N. The full InChI is InChI=1S/C35H31N7O3S3/c36-30-20-31(44)40-35(42(30)17-15-23-7-3-1-4-8-23)48-29(32(45)41-34-39-27(22-47-34)25-9-5-2-6-10-25)14-12-26-19-24(11-13-28(26)43)21-38-33-37-16-18-46-33/h1-11,13,16,18-22,29,43H,12,14-15,17,36H2,(H,39,41,45)/b38-21+.
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 693.88 g/mol, XLogP of 6.84, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-4-[2-hydroxy-5-[(E)-1,3-thiazol-2-yliminomethyl]phenyl]-N-(4-phenyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 145202663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).