5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride

C11H9BrCl3N3S — CID 54605390

IUPAC5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
SMILESCSc1ncc(Br)c(Nc2ccc(Cl)c(Cl)c2)n1.Cl
InChIInChI=1S/C11H8BrCl2N3S.ClH/c1-18-11-15-5-7(12)10(17-11)16-6-2-3-8(13)9(14)4-6;/h2-5H,1H3,(H,15,16,17);1H
InChIKeyXNPRDSMPMKQZHE-UHFFFAOYSA-N
MW401.54 g/mol
LogP5.43
Rot. Bonds3

About 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride

5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride (PubChem CID 54605390) has the molecular formula C11H9BrCl3N3S and a molecular weight of 401.54 g/mol. Its IUPAC name is 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
PubChem CID54605390
Molecular FormulaC11H9BrCl3N3S
Molecular Weight401.54 g/mol
Exact Mass398.88
IUPAC Name5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride
SMILESCSc1ncc(Br)c(Nc2ccc(Cl)c(Cl)c2)n1.Cl
InChIInChI=1S/C11H8BrCl2N3S.ClH/c1-18-11-15-5-7(12)10(17-11)16-6-2-3-8(13)9(14)4-6;/h2-5H,1H3,(H,15,16,17);1H
InChIKeyXNPRDSMPMKQZHE-UHFFFAOYSA-N
XLogP5.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.54
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The IUPAC name of 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride (CID 54605390) is 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The canonical SMILES for 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride is CSc1ncc(Br)c(Nc2ccc(Cl)c(Cl)c2)n1.Cl.
What is the InChIKey of 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
The InChIKey is XNPRDSMPMKQZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrCl2N3S.ClH/c1-18-11-15-5-7(12)10(17-11)16-6-2-3-8(13)9(14)4-6;/h2-5H,1H3,(H,15,16,17);1H.
What are the key properties of 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride?
5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride has a molecular weight of 401.54 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3,4-dichlorophenyl)-2-methylsulfanylpyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 54605390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).