3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide

C25H29N3O2S — CID 135686813

IUPAC3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-21(23(30)28-24(26-17)31-16-18-8-6-5-7-9-18)14-15-22(29)27-20-12-10-19(11-13-20)25(2,3)4/h5-13H,14-16H2,1-4H3,(H,27,29)(H,26,28,30)
InChIKeyHAORPJZREZNLMU-UHFFFAOYSA-N
MW435.59 g/mol
LogP5.24
Rot. Bonds7

About 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide (PubChem CID 135686813) has the molecular formula C25H29N3O2S and a molecular weight of 435.59 g/mol. Its IUPAC name is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide.

Molecular Properties

Compound Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
PubChem CID135686813
Molecular FormulaC25H29N3O2S
Molecular Weight435.59 g/mol
Exact Mass435.20
IUPAC Name3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide
SMILESCc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O2S/c1-17-21(23(30)28-24(26-17)31-16-18-8-6-5-7-9-18)14-15-22(29)27-20-12-10-19(11-13-20)25(2,3)4/h5-13H,14-16H2,1-4H3,(H,27,29)(H,26,28,30)
InChIKeyHAORPJZREZNLMU-UHFFFAOYSA-N
XLogP5.24
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.59
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chlorophenyl)propanamide
CID 135689194
N-(3-acetylphenyl)-3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)propanamide
CID 135732277
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(2,3-dichlorophenyl)propanamide
CID 135926180
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-chloro-2-fluorophenyl)propanamide
CID 135732280
N-(4-fluorophenyl)-2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616229
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 136616173
2-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(3-methylsulfanylphenyl)acetamide
CID 136616186
2-[2-[(4-fluorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]-N-(4-methylphenyl)acetamide
CID 136616291
3-(4-methyl-2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)-N-pyridin-4-ylpropanamide
CID 135956168
2-benzylsulfanyl-5-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-4-methyl-1H-pyrimidin-6-one
CID 135904798
3-(2,4-dimethyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-ethylphenyl)propanamide
CID 135550253
N-(4-chlorophenyl)-2-[2-[(3-chlorophenyl)methylsulfanyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]acetamide
CID 136616571

Frequently Asked Questions

What is the IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide?
The IUPAC name of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide (CID 135686813) is 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide.
What is the SMILES notation for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide?
The canonical SMILES for 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide is Cc1nc(SCc2ccccc2)[nH]c(=O)c1CCC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide?
The InChIKey is HAORPJZREZNLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S/c1-17-21(23(30)28-24(26-17)31-16-18-8-6-5-7-9-18)14-15-22(29)27-20-12-10-19(11-13-20)25(2,3)4/h5-13H,14-16H2,1-4H3,(H,27,29)(H,26,28,30).
What are the key properties of 3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide?
3-(2-benzylsulfanyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-(4-tert-butylphenyl)propanamide has a molecular weight of 435.59 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 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-(4-tert-butylphenyl)propanamide is sourced from PubChem (CID 135686813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).