(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide

C18H20N4O2S — CID 135552747

IUPAC(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCCc1nc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H20N4O2S/c1-5-14-13(9-19)17(24)22-18(21-14)25-12(4)16(23)20-15-8-10(2)6-7-11(15)3/h6-8,12H,5H2,1-4H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKeyZCGJCHVNWWJZFY-LBPRGKRZSA-N
MW356.45 g/mol
LogP2.94
Rot. Bonds5

About (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide

(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 135552747) has the molecular formula C18H20N4O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID135552747
Molecular FormulaC18H20N4O2S
Molecular Weight356.45 g/mol
Exact Mass356.13
IUPAC Name(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
SMILESCCc1nc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N
InChIInChI=1S/C18H20N4O2S/c1-5-14-13(9-19)17(24)22-18(21-14)25-12(4)16(23)20-15-8-10(2)6-7-11(15)3/h6-8,12H,5H2,1-4H3,(H,20,23)(H,21,22,24)/t12-/m0/s1
InChIKeyZCGJCHVNWWJZFY-LBPRGKRZSA-N
XLogP2.94
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4-dimethylphenyl)propanamide
CID 135552745
(2R)-N-(3-chloro-4-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552770
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552766
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)propanamide
CID 135552742
2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(3,5-dichlorophenyl)propanamide
CID 135972505
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135996156
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007
N-(2,5-dimethylphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]propanamide
CID 135595014
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
benzyl (2R)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552815
benzyl (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoate
CID 135552814
(2S)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide (CID 135552747) is (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide is CCc1nc(S[C@@H](C)C(=O)Nc2cc(C)ccc2C)[nH]c(=O)c1C#N.
What is the InChIKey of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is ZCGJCHVNWWJZFY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20N4O2S/c1-5-14-13(9-19)17(24)22-18(21-14)25-12(4)16(23)20-15-8-10(2)6-7-11(15)3/h6-8,12H,5H2,1-4H3,(H,20,23)(H,21,22,24)/t12-/m0/s1.
What are the key properties of (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide?
(2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 356.45 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(5-cyano-4-ethyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 135552747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).