2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

C20H18BrN3OS — CID 3228906

IUPAC2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCCc1ccccc1
InChIInChI=1S/C20H18BrN3OS/c21-17-8-6-16(7-9-17)18-11-13-23-20(24-18)26-14-19(25)22-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,22,25)
InChIKeyIPMWNTOGKSAXPN-UHFFFAOYSA-N
MW428.36 g/mol
LogP4.36
Rot. Bonds7

About 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide

2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (PubChem CID 3228906) has the molecular formula C20H18BrN3OS and a molecular weight of 428.36 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
PubChem CID3228906
Molecular FormulaC20H18BrN3OS
Molecular Weight428.36 g/mol
Exact Mass427.04
IUPAC Name2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCCc1ccccc1
InChIInChI=1S/C20H18BrN3OS/c21-17-8-6-16(7-9-17)18-11-13-23-20(24-18)26-14-19(25)22-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,22,25)
InChIKeyIPMWNTOGKSAXPN-UHFFFAOYSA-N
XLogP4.36
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.36
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide (CID 3228906) is 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is O=C(CSc1nccc(-c2ccc(Br)cc2)n1)NCCc1ccccc1.
What is the InChIKey of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
The InChIKey is IPMWNTOGKSAXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3OS/c21-17-8-6-16(7-9-17)18-11-13-23-20(24-18)26-14-19(25)22-12-10-15-4-2-1-3-5-15/h1-9,11,13H,10,12,14H2,(H,22,25).
What are the key properties of 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide?
2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide has a molecular weight of 428.36 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)pyrimidin-2-yl]sulfanyl-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 3228906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).