5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine

C18H16BrClN4O2S — CID 134151984

IUPAC5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C18H16BrClN4O2S/c19-16-12-21-18(20)22-17(16)23-7-9-24(10-8-23)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
InChIKeyKQHBFVQOYDQKJS-UHFFFAOYSA-N
MW467.78 g/mol
LogP3.56
Rot. Bonds3

About 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine

5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 134151984) has the molecular formula C18H16BrClN4O2S and a molecular weight of 467.78 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID134151984
Molecular FormulaC18H16BrClN4O2S
Molecular Weight467.78 g/mol
Exact Mass465.99
IUPAC Name5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C18H16BrClN4O2S/c19-16-12-21-18(20)22-17(16)23-7-9-24(10-8-23)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2
InChIKeyKQHBFVQOYDQKJS-UHFFFAOYSA-N
XLogP3.56
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine (CID 134151984) is 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine is O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is KQHBFVQOYDQKJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN4O2S/c19-16-12-21-18(20)22-17(16)23-7-9-24(10-8-23)27(25,26)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2.
What are the key properties of 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine?
5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 467.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 134151984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).