5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine

C9H10BrClN2OS — CID 79073525

IUPAC5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine
SMILESClc1ncc(Br)c(SC2CCOCC2)n1
InChIInChI=1S/C9H10BrClN2OS/c10-7-5-12-9(11)13-8(7)15-6-1-3-14-4-2-6/h5-6H,1-4H2
InChIKeyPACPXLSXAJETLR-UHFFFAOYSA-N
MW309.62 g/mol
LogP3.16
Rot. Bonds2

About 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine

5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine (PubChem CID 79073525) has the molecular formula C9H10BrClN2OS and a molecular weight of 309.62 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine
PubChem CID79073525
Molecular FormulaC9H10BrClN2OS
Molecular Weight309.62 g/mol
Exact Mass307.94
IUPAC Name5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine
SMILESClc1ncc(Br)c(SC2CCOCC2)n1
InChIInChI=1S/C9H10BrClN2OS/c10-7-5-12-9(11)13-8(7)15-6-1-3-14-4-2-6/h5-6H,1-4H2
InChIKeyPACPXLSXAJETLR-UHFFFAOYSA-N
XLogP3.16
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.62
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine (CID 79073525) is 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine is Clc1ncc(Br)c(SC2CCOCC2)n1.
What is the InChIKey of 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine?
The InChIKey is PACPXLSXAJETLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2OS/c10-7-5-12-9(11)13-8(7)15-6-1-3-14-4-2-6/h5-6H,1-4H2.
What are the key properties of 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine?
5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine has a molecular weight of 309.62 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(oxan-4-ylsulfanyl)pyrimidine is sourced from PubChem (CID 79073525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).