N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide

C22H22BrN3O2S — CID 4266584

IUPACN-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NCc2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-15-19(12-16-8-10-18(23)11-9-16)21(28)26(2)22(25-15)29-14-20(27)24-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyINGINFKONGRKPO-UHFFFAOYSA-N
MW472.41 g/mol
LogP3.85
Rot. Bonds7

About N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide

N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 4266584) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID4266584
Molecular FormulaC22H22BrN3O2S
Molecular Weight472.41 g/mol
Exact Mass471.06
IUPAC NameN-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NCc2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C22H22BrN3O2S/c1-15-19(12-16-8-10-18(23)11-9-16)21(28)26(2)22(25-15)29-14-20(27)24-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,24,27)
InChIKeyINGINFKONGRKPO-UHFFFAOYSA-N
XLogP3.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42739676
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
N-benzyl-2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738673
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
N-(1,3-benzodioxol-5-ylmethyl)-5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylpentanamide
CID 42738618
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
N-benzyl-2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylpentanamide
CID 3465928
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
2-[5-[(4-tert-butylphenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 42739903
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4652456

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 4266584) is N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1nc(SCC(=O)NCc2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is INGINFKONGRKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-15-19(12-16-8-10-18(23)11-9-16)21(28)26(2)22(25-15)29-14-20(27)24-13-17-6-4-3-5-7-17/h3-11H,12-14H2,1-2H3,(H,24,27).
What are the key properties of N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 472.41 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 4266584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).