N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide

C21H29N3O3S — CID 135858016

IUPACN-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCCC[C@@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)c(CC)c1=O
InChIInChI=1S/C21H29N3O3S/c1-6-9-15(5)24-20(27)16(7-2)19(26)23-21(24)28-12-17(25)22-18-13(3)10-8-11-14(18)4/h8,10-11,15,26H,6-7,9,12H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyFUHUUVFRQWFYTF-OAHLLOKOSA-N
MW403.55 g/mol
LogP4.22
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide

N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 135858016) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide
PubChem CID135858016
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide
SMILESCCC[C@@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)c(CC)c1=O
InChIInChI=1S/C21H29N3O3S/c1-6-9-15(5)24-20(27)16(7-2)19(26)23-21(24)28-12-17(25)22-18-13(3)10-8-11-14(18)4/h8,10-11,15,26H,6-7,9,12H2,1-5H3,(H,22,25)/t15-/m1/s1
InChIKeyFUHUUVFRQWFYTF-OAHLLOKOSA-N
XLogP4.22
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 110191748
N-(2,6-dimethylphenyl)-2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 1143660
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 857032
3-[(2S)-butan-2-yl]-2-[(2R)-butan-2-yl]sulfanyl-5-ethyl-6-hydroxypyrimidin-4-one
CID 135885595
N-(2,6-dimethylphenyl)-2-[(7-oxo-2-piperidin-1-yl-6-propan-2-yl-[1,3]thiazolo[4,5-d]pyrimidin-5-yl)sulfanyl]acetamide
CID 53205607
2-[3-[(2S)-1-methoxypropan-2-yl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 2432141
N-(2,6-dimethylphenyl)-2-(5-methylsulfonyl-1-propan-2-ylbenzimidazol-2-yl)sulfanylacetamide
CID 4083699
2-(1-ethyl-4-hydroxy-6-oxo-5-pentan-2-ylpyrimidin-2-yl)sulfanyl-N-phenylacetamide
CID 135527883
N-(2,6-dimethylphenyl)-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16532517
2-(1-butyl-4,5-dimethylimidazol-2-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 31038790
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-ethyl-6-methylphenyl)acetamide
CID 2701084
N-(2,6-dimethylphenyl)-2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135464045

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide (CID 135858016) is N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide is CCC[C@@H](C)n1c(SCC(=O)Nc2c(C)cccc2C)nc(O)c(CC)c1=O.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is FUHUUVFRQWFYTF-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H29N3O3S/c1-6-9-15(5)24-20(27)16(7-2)19(26)23-21(24)28-12-17(25)22-18-13(3)10-8-11-14(18)4/h8,10-11,15,26H,6-7,9,12H2,1-5H3,(H,22,25)/t15-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide?
N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 403.55 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[5-ethyl-4-hydroxy-6-oxo-1-[(2R)-pentan-2-yl]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 135858016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).