N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide

C25H28FN3O2S — CID 42739296

IUPACN-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2nc(C)c(Cc3ccccc3F)c(=O)n2C)cc1C
InChIInChI=1S/C25H28FN3O2S/c1-16-11-12-20(14-17(16)2)28-23(30)10-7-13-32-25-27-18(3)21(24(31)29(25)4)15-19-8-5-6-9-22(19)26/h5-6,8-9,11-12,14H,7,10,13,15H2,1-4H3,(H,28,30)
InChIKeyIJYMNVUQGIUEKA-UHFFFAOYSA-N
MW453.58 g/mol
LogP4.95
Rot. Bonds8

About N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide

N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide (PubChem CID 42739296) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
PubChem CID42739296
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCc1ccc(NC(=O)CCCSc2nc(C)c(Cc3ccccc3F)c(=O)n2C)cc1C
InChIInChI=1S/C25H28FN3O2S/c1-16-11-12-20(14-17(16)2)28-23(30)10-7-13-32-25-27-18(3)21(24(31)29(25)4)15-19-8-5-6-9-22(19)26/h5-6,8-9,11-12,14H,7,10,13,15H2,1-4H3,(H,28,30)
InChIKeyIJYMNVUQGIUEKA-UHFFFAOYSA-N
XLogP4.95
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
5-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3,4-dimethylphenyl)pentanamide
CID 42739594
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739291
5-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739545
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
2-[[4-amino-5-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 2637386
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911
2-[1,4-dimethyl-5-[(2-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 42739658

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide (CID 42739296) is N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide is Cc1ccc(NC(=O)CCCSc2nc(C)c(Cc3ccccc3F)c(=O)n2C)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is IJYMNVUQGIUEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-16-11-12-20(14-17(16)2)28-23(30)10-7-13-32-25-27-18(3)21(24(31)29(25)4)15-19-8-5-6-9-22(19)26/h5-6,8-9,11-12,14H,7,10,13,15H2,1-4H3,(H,28,30).
What are the key properties of N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 453.58 g/mol, XLogP of 4.95, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42739296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).