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

C28H26BrN3O2S — CID 42739676

IUPACN-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C28H26BrN3O2S/c1-19-24(17-20-13-15-23(29)16-14-20)27(34)32(2)28(30-19)35-18-25(33)31-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,26H,17-18H2,1-2H3,(H,31,33)
InChIKeyQSHSGWIEVXZADW-UHFFFAOYSA-N
MW548.51 g/mol
LogP5.44
Rot. Bonds8

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

N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (PubChem CID 42739676) has the molecular formula C28H26BrN3O2S and a molecular weight of 548.51 g/mol. Its IUPAC name is N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
PubChem CID42739676
Molecular FormulaC28H26BrN3O2S
Molecular Weight548.51 g/mol
Exact Mass547.09
IUPAC NameN-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
SMILESCc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1
InChIInChI=1S/C28H26BrN3O2S/c1-19-24(17-20-13-15-23(29)16-14-20)27(34)32(2)28(30-19)35-18-25(33)31-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,26H,17-18H2,1-2H3,(H,31,33)
InChIKeyQSHSGWIEVXZADW-UHFFFAOYSA-N
XLogP5.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.51
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4266584
methyl 2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetate
CID 7413329
5-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-(1,2-diphenylethyl)pentanamide
CID 42658695
5-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)pentanamide
CID 42739707
benzyl 2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetate
CID 7419099
N-butyl-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 42738014
2-[(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylmethyl]-N-(1,2-diphenylethyl)benzamide
CID 42739481
N-[(S)-(4-bromophenyl)-phenylmethyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 52500131
3,6-dimethyl-5-[(4-methylphenyl)methyl]-2-[(2-methylphenyl)methylsulfanyl]pyrimidin-4-one
CID 7231989
2-(5-benzyl-1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanyl-N-propylpentanamide
CID 42738677
N-[2-(2,4-dichlorophenyl)ethyl]-2-[5-[(4-fluorophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide
CID 4652456
3,6-dimethyl-5-[(2-methylphenyl)methyl]-2-phenacylsulfanylpyrimidin-4-one
CID 7207154

Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide (CID 42739676) is N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is Cc1nc(SCC(=O)NC(c2ccccc2)c2ccccc2)n(C)c(=O)c1Cc1ccc(Br)cc1.
What is the InChIKey of N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
The InChIKey is QSHSGWIEVXZADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O2S/c1-19-24(17-20-13-15-23(29)16-14-20)27(34)32(2)28(30-19)35-18-25(33)31-26(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-16,26H,17-18H2,1-2H3,(H,31,33).
What are the key properties of N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide?
N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide has a molecular weight of 548.51 g/mol, XLogP of 5.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-2-[5-[(4-bromophenyl)methyl]-1,4-dimethyl-6-oxopyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 42739676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).