3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide

C22H29N3O2S — CID 135927540

IUPAC3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C22H29N3O2S/c1-16-19(13-14-20(26)25(2)18-11-7-4-8-12-18)21(27)24-22(23-16)28-15-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-15H2,1-2H3,(H,23,24,27)
InChIKeyWTFSGGRXUFVQGD-UHFFFAOYSA-N
MW399.56 g/mol
LogP4.09
Rot. Bonds7

About 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide (PubChem CID 135927540) has the molecular formula C22H29N3O2S and a molecular weight of 399.56 g/mol. Its IUPAC name is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide.

Molecular Properties

Compound Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
PubChem CID135927540
Molecular FormulaC22H29N3O2S
Molecular Weight399.56 g/mol
Exact Mass399.20
IUPAC Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(C)C1CCCCC1
InChIInChI=1S/C22H29N3O2S/c1-16-19(13-14-20(26)25(2)18-11-7-4-8-12-18)21(27)24-22(23-16)28-15-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-15H2,1-2H3,(H,23,24,27)
InChIKeyWTFSGGRXUFVQGD-UHFFFAOYSA-N
XLogP4.09
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.56
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide with MolForge

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Related Compounds

2-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-cyclohexyl-N-methylacetamide
CID 135439347
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
methyl 2-[3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanoyl-[(2R)-butan-2-yl]amino]acetate
CID 136901062
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
CID 135686813
2-benzylsulfanyl-4,5-dimethyl-1H-pyrimidin-6-one
CID 135403428
N-(cyclohexylmethyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616335
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
3-[(5-benzyl-4-methyl-6-oxo-1H-pyrimidin-2-yl)sulfanylmethyl]benzoic acid
CID 136923073
ethyl 4-[2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperazine-1-carboxylate
CID 136616116
N-cyclopropyl-N-[(4-fluorophenyl)methyl]-3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 137281158
N-(azepan-4-yl)-N-methyl-3-phenylpropanamide
CID 104974503

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide?
The IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide (CID 135927540) is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide.
What is the SMILES notation for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide?
The canonical SMILES for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)N(C)C1CCCCC1.
What is the InChIKey of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide?
The InChIKey is WTFSGGRXUFVQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S/c1-16-19(13-14-20(26)25(2)18-11-7-4-8-12-18)21(27)24-22(23-16)28-15-17-9-5-3-6-10-17/h3,5-6,9-10,18H,4,7-8,11-15H2,1-2H3,(H,23,24,27).
What are the key properties of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide?
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide has a molecular weight of 399.56 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-cyclohexyl-N-methylpropanamide is sourced from PubChem (CID 135927540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).