2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide

C23H23N5O2S — CID 3243454

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide
SMILESCCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C23H23N5O2S/c1-2-19(22(30)26-18-11-7-6-10-17(18)15-24)31-23-27-21(29)14-20(25)28(23)13-12-16-8-4-3-5-9-16/h3-11,14,19H,2,12-13,25H2,1H3,(H,26,30)
InChIKeyHSLZLFXBKPAEDP-UHFFFAOYSA-N
MW433.54 g/mol
LogP3.45
Rot. Bonds8

About 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide (PubChem CID 3243454) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide
PubChem CID3243454
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide
SMILESCCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C23H23N5O2S/c1-2-19(22(30)26-18-11-7-6-10-17(18)15-24)31-23-27-21(29)14-20(25)28(23)13-12-16-8-4-3-5-9-16/h3-11,14,19H,2,12-13,25H2,1H3,(H,26,30)
InChIKeyHSLZLFXBKPAEDP-UHFFFAOYSA-N
XLogP3.45
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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-N-(2-cyanophenyl)butanamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide (CID 3243454) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide is CCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N.
What is the InChIKey of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide?
The InChIKey is HSLZLFXBKPAEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-2-19(22(30)26-18-11-7-6-10-17(18)15-24)31-23-27-21(29)14-20(25)28(23)13-12-16-8-4-3-5-9-16/h3-11,14,19H,2,12-13,25H2,1H3,(H,26,30).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide has a molecular weight of 433.54 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)butanamide is sourced from PubChem (CID 3243454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).