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

C20H23N5O2S — CID 2089936

IUPACN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C
InChIInChI=1S/C20H23N5O2S/c1-12-13(2)21-20(22-14(12)3)28-11-17(26)23-18-15(4)24(5)25(19(18)27)16-9-7-6-8-10-16/h6-10H,11H2,1-5H3,(H,23,26)
InChIKeyNLMHNIJXAUPAHI-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.93
Rot. Bonds5

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

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2089936) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2089936
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1nc(SCC(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)nc(C)c1C
InChIInChI=1S/C20H23N5O2S/c1-12-13(2)21-20(22-14(12)3)28-11-17(26)23-18-15(4)24(5)25(19(18)27)16-9-7-6-8-10-16/h6-10H,11H2,1-5H3,(H,23,26)
InChIKeyNLMHNIJXAUPAHI-UHFFFAOYSA-N
XLogP2.93
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.93
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
2-[[2-(4,6-diaminopyrimidin-2-yl)sulfanylacetyl]amino]-N-(2,3-dimethylphenyl)acetamide
CID 4968404
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

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)sulfanylacetamide?
The IUPAC name of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide (CID 2089936) is N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide is Cc1nc(SCC(=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)sulfanylacetamide?
The InChIKey is NLMHNIJXAUPAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-13(2)21-20(22-14(12)3)28-11-17(26)23-18-15(4)24(5)25(19(18)27)16-9-7-6-8-10-16/h6-10H,11H2,1-5H3,(H,23,26).
What are the key properties of N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide?
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 397.50 g/mol, XLogP of 2.93, 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)sulfanylacetamide is sourced from PubChem (CID 2089936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).