5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline

C22H17Br2Cl3F2N6S2 — CID 158105624

IUPAC5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline
SMILESCSc1nc(Cl)ncc1Br.CSc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H8BrClFN3S.C6H5ClFN.C5H4BrClN2S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6;7-5-3-4(9)1-2-6(5)8;1-10-4-3(6)2-8-5(7)9-4/h2-5H,1H3,(H,15,16,17);1-3H,9H2;2H,1H3
InChIKeyFPUDROALPVMNCF-UHFFFAOYSA-N
MW733.72 g/mol
LogP9.17
Rot. Bonds4

About 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline

5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline (PubChem CID 158105624) has the molecular formula C22H17Br2Cl3F2N6S2 and a molecular weight of 733.72 g/mol. Its IUPAC name is 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline.

Molecular Properties

Compound Name5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline
PubChem CID158105624
Molecular FormulaC22H17Br2Cl3F2N6S2
Molecular Weight733.72 g/mol
Exact Mass729.84
IUPAC Name5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline
SMILESCSc1nc(Cl)ncc1Br.CSc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H8BrClFN3S.C6H5ClFN.C5H4BrClN2S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6;7-5-3-4(9)1-2-6(5)8;1-10-4-3(6)2-8-5(7)9-4/h2-5H,1H3,(H,15,16,17);1-3H,9H2;2H,1H3
InChIKeyFPUDROALPVMNCF-UHFFFAOYSA-N
XLogP9.17
TPSA89.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.72
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 159573224
2,5-dichloro-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine
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5-bromo-4-N-(3-chloro-4-fluorophenyl)-2-N-propylpyrimidine-2,4-diamine
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N-(4-bromo-3-chlorophenyl)-2-chloro-5-fluoropyrimidin-4-amine
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N-[2-[[5-bromo-2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]ethyl]acetamide
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CID 89081996

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline?
The IUPAC name of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline (CID 158105624) is 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline.
What is the SMILES notation for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline?
The canonical SMILES for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline is CSc1nc(Cl)ncc1Br.CSc1nc(Nc2ccc(F)c(Cl)c2)ncc1Br.Nc1ccc(F)c(Cl)c1.
What is the InChIKey of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline?
The InChIKey is FPUDROALPVMNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClFN3S.C6H5ClFN.C5H4BrClN2S/c1-18-10-7(12)5-15-11(17-10)16-6-2-3-9(14)8(13)4-6;7-5-3-4(9)1-2-6(5)8;1-10-4-3(6)2-8-5(7)9-4/h2-5H,1H3,(H,15,16,17);1-3H,9H2;2H,1H3.
What are the key properties of 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline?
5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline has a molecular weight of 733.72 g/mol, XLogP of 9.17, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(3-chloro-4-fluorophenyl)-4-methylsulfanylpyrimidin-2-amine;5-bromo-2-chloro-4-methylsulfanylpyrimidine;3-chloro-4-fluoroaniline is sourced from PubChem (CID 158105624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).