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

C25H26Cl2FN3O2S — CID 42739291

IUPACN-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCc1nc(SCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C25H26Cl2FN3O2S/c1-16-20(14-18-6-3-4-7-22(18)28)24(33)31(2)25(30-16)34-13-5-8-23(32)29-12-11-17-9-10-19(26)15-21(17)27/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3,(H,29,32)
InChIKeyIBSNBRJISNNRGM-UHFFFAOYSA-N
MW522.47 g/mol
LogP5.36
Rot. Bonds10

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

N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide (PubChem CID 42739291) has the molecular formula C25H26Cl2FN3O2S and a molecular weight of 522.47 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
PubChem CID42739291
Molecular FormulaC25H26Cl2FN3O2S
Molecular Weight522.47 g/mol
Exact Mass521.11
IUPAC NameN-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
SMILESCc1nc(SCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1ccccc1F
InChIInChI=1S/C25H26Cl2FN3O2S/c1-16-20(14-18-6-3-4-7-22(18)28)24(33)31(2)25(30-16)34-13-5-8-23(32)29-12-11-17-9-10-19(26)15-21(17)27/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3,(H,29,32)
InChIKeyIBSNBRJISNNRGM-UHFFFAOYSA-N
XLogP5.36
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 55.36
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

N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739275
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]butanamide
CID 42738988
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4652456
N-(3,4-dimethylphenyl)-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42739296
4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanoic acid
CID 42737916
5-[5-benzyl-4-(methoxymethyl)-1-methyl-6-oxopyrimidin-2-yl]sulfanyl-N-[2-(2,4-dichlorophenyl)ethyl]pentanamide
CID 42658893
5-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(1-phenylethyl)pentanamide
CID 42739545
4-[1,4-dimethyl-5-[(3-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanyl-N-propylbutanamide
CID 42739606
N-(4-fluorophenyl)-2-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739282
4-[5-[(3-chlorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42738994
N-[2-(2,4-dichlorophenyl)ethyl]-5-[3-(2,4-dichlorophenyl)-4-oxoquinazolin-2-yl]sulfanylpentanamide
CID 4265126
N-butyl-4-[1,4-dimethyl-5-[(4-methylphenyl)methyl]-6-oxopyrimidin-2-yl]sulfanylbutanamide
CID 42738911

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide (CID 42739291) is N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide is Cc1nc(SCCCC(=O)NCCc2ccc(Cl)cc2Cl)n(C)c(=O)c1Cc1ccccc1F.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
The InChIKey is IBSNBRJISNNRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2FN3O2S/c1-16-20(14-18-6-3-4-7-22(18)28)24(33)31(2)25(30-16)34-13-5-8-23(32)29-12-11-17-9-10-19(26)15-21(17)27/h3-4,6-7,9-10,15H,5,8,11-14H2,1-2H3,(H,29,32).
What are the key properties of N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide?
N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide has a molecular weight of 522.47 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)ethyl]-4-[5-[(2-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylbutanamide is sourced from PubChem (CID 42739291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).