2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine

C13H16BrN5S — CID 82969467

IUPAC2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCNC(C)c1cc(Br)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H16BrN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19)
InChIKeyPRUOCMXOYUBDCL-UHFFFAOYSA-N
MW354.28 g/mol
LogP2.84
Rot. Bonds4

About 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine

2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine (PubChem CID 82969467) has the molecular formula C13H16BrN5S and a molecular weight of 354.28 g/mol. Its IUPAC name is 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
PubChem CID82969467
Molecular FormulaC13H16BrN5S
Molecular Weight354.28 g/mol
Exact Mass353.03
IUPAC Name2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
SMILESCNC(C)c1cc(Br)ccc1Sc1nc(N)cc(N)n1
InChIInChI=1S/C13H16BrN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19)
InChIKeyPRUOCMXOYUBDCL-UHFFFAOYSA-N
XLogP2.84
TPSA89.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.28
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-fluoro-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine
CID 61295849
1-[5-bromo-2-(4,6-dimethylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 82969994
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969629
5-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N,N-dimethyl-1,3,4-thiadiazol-2-amine
CID 82969162
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanyl-N-ethylacetamide
CID 114233867
1-[5-bromo-2-(7H-purin-6-ylsulfanyl)phenyl]-N-methylethanamine
CID 82956521
1-[5-bromo-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]ethanamine
CID 82969842
2-[[6-[1-(methylamino)ethyl]-3-pyridinyl]sulfanyl]pyrimidine-4,6-diamine
CID 83123422
1-[4-bromo-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]-N-methylethanamine
CID 82969452
[5-bromo-2-[1-(methylamino)ethyl]phenyl]methanol
CID 84802533
1-[5-bromo-2-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]phenyl]-N-ethylethanamine
CID 82970086
1-[4-bromo-2-(2,4-difluorophenyl)sulfanylphenyl]-N-methylethanamine
CID 82969297

Frequently Asked Questions

What is the IUPAC name of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The IUPAC name of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine (CID 82969467) is 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine is CNC(C)c1cc(Br)ccc1Sc1nc(N)cc(N)n1.
What is the InChIKey of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
The InChIKey is PRUOCMXOYUBDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN5S/c1-7(17-2)9-5-8(14)3-4-10(9)20-13-18-11(15)6-12(16)19-13/h3-7,17H,1-2H3,(H4,15,16,18,19).
What are the key properties of 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine?
2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine has a molecular weight of 354.28 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-[1-(methylamino)ethyl]phenyl]sulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 82969467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).