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

C21H21N3O2S — CID 135667448

IUPACN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O2S/c1-13-9-10-14(2)17(11-13)22-20(26)15(3)27-21-23-18(12-19(25)24-21)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyAVJUTXXZAHWUDH-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.17
Rot. Bonds5

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

N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (PubChem CID 135667448) has the molecular formula C21H21N3O2S and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
PubChem CID135667448
Molecular FormulaC21H21N3O2S
Molecular Weight379.49 g/mol
Exact Mass379.14
IUPAC NameN-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
SMILESCc1ccc(C)c(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H21N3O2S/c1-13-9-10-14(2)17(11-13)22-20(26)15(3)27-21-23-18(12-19(25)24-21)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyAVJUTXXZAHWUDH-UHFFFAOYSA-N
XLogP4.17
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-(5-chloro-2-methylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135552301
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]butanamide
CID 136685539
(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
N-(2,5-difluorophenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685519
ethyl 2-[2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanoylamino]benzoate
CID 136685506
(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-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575933
(2R)-N-(2,5-dimethylphenyl)-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 7575932
(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-(2,5-dimethylphenyl)-2-(6-phenylpyrimidin-4-yl)sulfanylpropanamide
CID 42353248

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The IUPAC name of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide (CID 135667448) is N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide.
What is the SMILES notation for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The canonical SMILES for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is Cc1ccc(C)c(NC(=O)C(C)Sc2nc(-c3ccccc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
The InChIKey is AVJUTXXZAHWUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2S/c1-13-9-10-14(2)17(11-13)22-20(26)15(3)27-21-23-18(12-19(25)24-21)16-7-5-4-6-8-16/h4-12,15H,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide?
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide has a molecular weight of 379.49 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide is sourced from PubChem (CID 135667448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).