2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide

C21H21N3O3S — CID 136685660

IUPAC2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-4-8-16(9-5-13)22-20(26)14(2)28-21-23-18(12-19(25)24-21)15-6-10-17(27-3)11-7-15/h4-12,14H,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyKIVMYXIJDPPWDE-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.87
Rot. Bonds6

About 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide

2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide (PubChem CID 136685660) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
PubChem CID136685660
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide
SMILESCOc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C21H21N3O3S/c1-13-4-8-16(9-5-13)22-20(26)14(2)28-21-23-18(12-19(25)24-21)15-6-10-17(27-3)11-7-15/h4-12,14H,1-3H3,(H,22,26)(H,23,24,25)
InChIKeyKIVMYXIJDPPWDE-UHFFFAOYSA-N
XLogP3.87
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromophenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136685642
(2R)-2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methoxyphenyl)propanamide
CID 135811683
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoic acid
CID 136923211
N-(4-hydroxyphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 136685480
2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 135420393
(2S)-N-(4-acetylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135763787
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 135880626
2-[(4-methoxy-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-phenylpropanamide
CID 6501404
N-(2,5-dimethylphenyl)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]propanamide
CID 135667448
N-(2,4-dimethylphenyl)-2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanamide
CID 136685754
N-(4-methylphenyl)-2-[[6-oxo-4-(propan-2-ylsulfanylmethyl)-1H-pyrimidin-2-yl]sulfanyl]propanamide
CID 136686307
(2S)-2-[(6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 135552240

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The IUPAC name of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide (CID 136685660) is 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide.
What is the SMILES notation for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The canonical SMILES for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide is COc1ccc(-c2cc(=O)[nH]c(SC(C)C(=O)Nc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
The InChIKey is KIVMYXIJDPPWDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13-4-8-16(9-5-13)22-20(26)14(2)28-21-23-18(12-19(25)24-21)15-6-10-17(27-3)11-7-15/h4-12,14H,1-3H3,(H,22,26)(H,23,24,25).
What are the key properties of 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide?
2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide has a molecular weight of 395.48 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)propanamide is sourced from PubChem (CID 136685660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).