N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

C21H25N5O2S — CID 3384302

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C
InChIInChI=1S/C21H25N5O2S/c1-12-13(2)22-21(23-14(12)3)29-16(5)19(27)24-18-15(4)25(6)26(20(18)28)17-10-8-7-9-11-17/h7-11,16H,1-6H3,(H,24,27)
InChIKeyUURJPOYITKAAPE-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.32
Rot. Bonds5

About N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (PubChem CID 3384302) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
PubChem CID3384302
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide
SMILESCc1nc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C
InChIInChI=1S/C21H25N5O2S/c1-12-13(2)22-21(23-14(12)3)29-16(5)19(27)24-18-15(4)25(6)26(20(18)28)17-10-8-7-9-11-17/h7-11,16H,1-6H3,(H,24,27)
InChIKeyUURJPOYITKAAPE-UHFFFAOYSA-N
XLogP3.32
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-(4,5,6-Trimethylpyrimidin-2-yl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 2161841
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 851325
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 2474913
N-(2-phenylethyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2562985
3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(3-methylphenyl)propanamide
CID 7314901
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2126203
N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1147475
2-((4,6-Dimethylpyrimidin-2-yl)thio)-N-(o-tolyl)acetamide
CID 805393
3-[(4,6-dimethyl-2-pyrimidinyl)sulfanyl]-N-(4-methylphenyl)propanamide
CID 851327
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetamide
CID 2342433
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
CID 2368077
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]-methylamino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 4843068

Frequently Asked Questions

What is the IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide (CID 3384302) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is Cc1nc(SC(C)C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C.
What is the InChIKey of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
The InChIKey is UURJPOYITKAAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-12-13(2)22-21(23-14(12)3)29-16(5)19(27)24-18-15(4)25(6)26(20(18)28)17-10-8-7-9-11-17/h7-11,16H,1-6H3,(H,24,27).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide has a molecular weight of 411.53 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanamide is sourced from PubChem (CID 3384302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).