2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

C11H10BrFN4S — CID 79679829

IUPAC2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H10BrFN4S/c12-7-1-6(2-8(13)3-7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17)
InChIKeyLGTYHQNKNJKSJD-UHFFFAOYSA-N
MW329.20 g/mol
LogP2.83
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (PubChem CID 79679829) has the molecular formula C11H10BrFN4S and a molecular weight of 329.20 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
PubChem CID79679829
Molecular FormulaC11H10BrFN4S
Molecular Weight329.20 g/mol
Exact Mass327.98
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine
SMILESNc1cc(N)nc(SCc2cc(F)cc(Br)c2)n1
InChIInChI=1S/C11H10BrFN4S/c12-7-1-6(2-8(13)3-7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17)
InChIKeyLGTYHQNKNJKSJD-UHFFFAOYSA-N
XLogP2.83
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.20
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 79708840
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-chloroaniline
CID 79706788
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazole
CID 79680018
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-oxazole
CID 106924329
5-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 79671099
3-fluoro-5-[(5-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 112647362
3-[(4-bromophenyl)sulfanylmethyl]-5-fluoroaniline
CID 112647321
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 114001487
1-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
3-[(3-bromo-5-fluorophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 79701306
4-[(3-bromo-5-fluorophenyl)methylsulfanyl]butan-2-amine
CID 79706037
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine (CID 79679829) is 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is Nc1cc(N)nc(SCc2cc(F)cc(Br)c2)n1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
The InChIKey is LGTYHQNKNJKSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN4S/c12-7-1-6(2-8(13)3-7)5-18-11-16-9(14)4-10(15)17-11/h1-4H,5H2,(H4,14,15,16,17).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine?
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine has a molecular weight of 329.20 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 79679829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).