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

C22H21N5O2S — CID 5302846

IUPAC2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H21N5O2S/c1-15(21(29)25-18-10-6-5-9-17(18)14-23)30-22-26-20(28)13-19(24)27(22)12-11-16-7-3-2-4-8-16/h2-10,13,15H,11-12,24H2,1H3,(H,25,29)
InChIKeySMWOXSGVBOLIOP-UHFFFAOYSA-N
MW419.51 g/mol
LogP3.06
Rot. Bonds7

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

2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide (PubChem CID 5302846) has the molecular formula C22H21N5O2S and a molecular weight of 419.51 g/mol. Its IUPAC name is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide.

Molecular Properties

Compound Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
PubChem CID5302846
Molecular FormulaC22H21N5O2S
Molecular Weight419.51 g/mol
Exact Mass419.14
IUPAC Name2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide
SMILESCC(Sc1nc(=O)cc(N)n1CCc1ccccc1)C(=O)Nc1ccccc1C#N
InChIInChI=1S/C22H21N5O2S/c1-15(21(29)25-18-10-6-5-9-17(18)14-23)30-22-26-20(28)13-19(24)27(22)12-11-16-7-3-2-4-8-16/h2-10,13,15H,11-12,24H2,1H3,(H,25,29)
InChIKeySMWOXSGVBOLIOP-UHFFFAOYSA-N
XLogP3.06
TPSA113.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 53.06
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)propanamide?
The IUPAC name of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide (CID 5302846) is 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide.
What is the SMILES notation for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide?
The canonical SMILES for 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide is CC(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)propanamide?
The InChIKey is SMWOXSGVBOLIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O2S/c1-15(21(29)25-18-10-6-5-9-17(18)14-23)30-22-26-20(28)13-19(24)27(22)12-11-16-7-3-2-4-8-16/h2-10,13,15H,11-12,24H2,1H3,(H,25,29).
What are the key properties of 2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide?
2-[6-amino-4-oxo-1-(2-phenylethyl)pyrimidin-2-yl]sulfanyl-N-(2-cyanophenyl)propanamide has a molecular weight of 419.51 g/mol, XLogP of 3.06, 7 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)propanamide is sourced from PubChem (CID 5302846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).