5-bromo-4-chloro-2-(thian-2-yl)pyrimidine

C9H10BrClN2S — CID 80622982

IUPAC5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
SMILESClc1nc(C2CCCCS2)ncc1Br
InChIInChI=1S/C9H10BrClN2S/c10-6-5-12-9(13-8(6)11)7-3-1-2-4-14-7/h5,7H,1-4H2
InChIKeyKMPNDYOLXVLRNQ-UHFFFAOYSA-N
MW293.62 g/mol
LogP3.85
Rot. Bonds1

About 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine

5-bromo-4-chloro-2-(thian-2-yl)pyrimidine (PubChem CID 80622982) has the molecular formula C9H10BrClN2S and a molecular weight of 293.62 g/mol. Its IUPAC name is 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
PubChem CID80622982
Molecular FormulaC9H10BrClN2S
Molecular Weight293.62 g/mol
Exact Mass291.94
IUPAC Name5-bromo-4-chloro-2-(thian-2-yl)pyrimidine
SMILESClc1nc(C2CCCCS2)ncc1Br
InChIInChI=1S/C9H10BrClN2S/c10-6-5-12-9(13-8(6)11)7-3-1-2-4-14-7/h5,7H,1-4H2
InChIKeyKMPNDYOLXVLRNQ-UHFFFAOYSA-N
XLogP3.85
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.62
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5-Bromo-4-chloropyrimidin-2-yl)methanethiol
CID 117849656
5-Bromo-2-(2-methylsulfanylethyl)pyrimidine
CID 142341457
5-Bromo-2-(2-methylsulfanylpropyl)pyrimidine
CID 163816634
5-Bromo-4-chloro-2-(piperidin-1-yl)pyrimidine
CID 949851
4-Chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 65139777
4-Chloro-5-bromo-2-(cyclohexyl)pyrimidine
CID 66292035
4-Chloro-2-(cyclohexylsulfanylmethyl)-5-iodopyrimidine
CID 66292048
5-Bromo-4-chloro-2-(ethylsulfanylmethyl)pyrimidine
CID 66292241
5-Bromo-4-chloro-2-(2-methylpropylsulfanylmethyl)pyrimidine
CID 66292445
5-Bromo-4-chloro-2-(cyclohexylsulfanylmethyl)pyrimidine
CID 66292446
5-Bromo-4-chloro-2-(methylsulfanylmethyl)pyrimidine
CID 66293260
5-Bromo-2-(tert-butylsulfanylmethyl)-4-chloropyrimidine
CID 66293463

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine?
The IUPAC name of 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine (CID 80622982) is 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine.
What is the SMILES notation for 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine?
The canonical SMILES for 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine is Clc1nc(C2CCCCS2)ncc1Br.
What is the InChIKey of 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine?
The InChIKey is KMPNDYOLXVLRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrClN2S/c10-6-5-12-9(13-8(6)11)7-3-1-2-4-14-7/h5,7H,1-4H2.
What are the key properties of 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine?
5-bromo-4-chloro-2-(thian-2-yl)pyrimidine has a molecular weight of 293.62 g/mol, XLogP of 3.85, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-chloro-2-(thian-2-yl)pyrimidine is sourced from PubChem (CID 80622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).