(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide

C20H22N4O2S — CID 135827624

IUPAC(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H22N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2,4-5,8-9,13,15H,3,6-7,10-11H2,1H3,(H,22,25)(H,23,24,26)/t13-/m1/s1
InChIKeyYLZQBVYIYUKLCE-CYBMUJFWSA-N
MW382.49 g/mol
LogP3.24
Rot. Bonds5

About (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide

(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide (PubChem CID 135827624) has the molecular formula C20H22N4O2S and a molecular weight of 382.49 g/mol. Its IUPAC name is (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
PubChem CID135827624
Molecular FormulaC20H22N4O2S
Molecular Weight382.49 g/mol
Exact Mass382.15
IUPAC Name(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NC1CCCCC1
InChIInChI=1S/C20H22N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2,4-5,8-9,13,15H,3,6-7,10-11H2,1H3,(H,22,25)(H,23,24,26)/t13-/m1/s1
InChIKeyYLZQBVYIYUKLCE-CYBMUJFWSA-N
XLogP3.24
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide?
The IUPAC name of (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide (CID 135827624) is (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide.
What is the SMILES notation for (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide?
The canonical SMILES for (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide is C[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)NC1CCCCC1.
What is the InChIKey of (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide?
The InChIKey is YLZQBVYIYUKLCE-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22N4O2S/c1-13(18(25)22-15-10-6-3-7-11-15)27-20-23-17(14-8-4-2-5-9-14)16(12-21)19(26)24-20/h2,4-5,8-9,13,15H,3,6-7,10-11H2,1H3,(H,22,25)(H,23,24,26)/t13-/m1/s1.
What are the key properties of (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide?
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide has a molecular weight of 382.49 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexylpropanamide is sourced from PubChem (CID 135827624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).