N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

C21H26FN3O2S — CID 136616335

IUPACN-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC1CCCCC1
InChIInChI=1S/C21H26FN3O2S/c1-14-18(11-19(26)23-12-15-5-3-2-4-6-15)20(27)25-21(24-14)28-13-16-7-9-17(22)10-8-16/h7-10,15H,2-6,11-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMFJVUYFQZWAOFG-UHFFFAOYSA-N
MW403.52 g/mol
LogP3.75
Rot. Bonds7

About N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide

N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (PubChem CID 136616335) has the molecular formula C21H26FN3O2S and a molecular weight of 403.52 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
PubChem CID136616335
Molecular FormulaC21H26FN3O2S
Molecular Weight403.52 g/mol
Exact Mass403.17
IUPAC NameN-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
SMILESCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC1CCCCC1
InChIInChI=1S/C21H26FN3O2S/c1-14-18(11-19(26)23-12-15-5-3-2-4-6-15)20(27)25-21(24-14)28-13-16-7-9-17(22)10-8-16/h7-10,15H,2-6,11-13H2,1H3,(H,23,26)(H,24,25,27)
InChIKeyMFJVUYFQZWAOFG-UHFFFAOYSA-N
XLogP3.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616273
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
N-(cyclohexylmethyl)-2-(4-fluorophenyl)acetamide
CID 83278373
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methoxyphenyl)acetamide
CID 136616300
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 136616333
2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 136616257
N-(4-bromo-3-methylphenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616326
2-[2-[[2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetyl]amino]-1,3-thiazol-4-yl]-N-methylacetamide
CID 136616206
N-(cyclobutylmethyl)-2-(4-fluorophenyl)acetamide
CID 94168873
5-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135952809
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
CID 135927540

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide (CID 136616335) is N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is Cc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1CC(=O)NCC1CCCCC1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
The InChIKey is MFJVUYFQZWAOFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2S/c1-14-18(11-19(26)23-12-15-5-3-2-4-6-15)20(27)25-21(24-14)28-13-16-7-9-17(22)10-8-16/h7-10,15H,2-6,11-13H2,1H3,(H,23,26)(H,24,25,27).
What are the key properties of N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide?
N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide has a molecular weight of 403.52 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide is sourced from PubChem (CID 136616335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).