(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

C20H18ClN3O2S — CID 135552301

IUPAC(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H18ClN3O2S/c1-12-8-9-15(21)10-16(12)22-19(26)13(2)27-20-23-17(11-18(25)24-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyMFBLGWGSPHFVCC-CYBMUJFWSA-N
MW399.90 g/mol
LogP4.52
Rot. Bonds5

About (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide

(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135552301) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135552301
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(=O)[nH]1
InChIInChI=1S/C20H18ClN3O2S/c1-12-8-9-15(21)10-16(12)22-19(26)13(2)27-20-23-17(11-18(25)24-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,22,26)(H,23,24,25)/t13-/m1/s1
InChIKeyMFBLGWGSPHFVCC-CYBMUJFWSA-N
XLogP4.52
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
N-(2,5-difluorophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685519
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
(2R)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)propanamide
CID 135763783
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
N-(3-bromophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685473
(2S)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763798
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 135880626
(2S)-N-(5-chloro-2-methylphenyl)-2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 135938007

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135552301) is (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)Sc1nc(-c2ccccc2)cc(=O)[nH]1.
What is the InChIKey of (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is MFBLGWGSPHFVCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c1-12-8-9-15(21)10-16(12)22-19(26)13(2)27-20-23-17(11-18(25)24-20)14-6-4-3-5-7-14/h3-11,13H,1-2H3,(H,22,26)(H,23,24,25)/t13-/m1/s1.
What are the key properties of (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 399.90 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135552301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).