5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C12H12BrN3S — CID 66303876

IUPAC5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCc1ccc(SCc2ncc(Br)c(N)n2)cc1
InChIInChI=1S/C12H12BrN3S/c1-8-2-4-9(5-3-8)17-7-11-15-6-10(13)12(14)16-11/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyCUUUPJBLYQATBD-UHFFFAOYSA-N
MW310.22 g/mol
LogP3.42
Rot. Bonds3

About 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66303876) has the molecular formula C12H12BrN3S and a molecular weight of 310.22 g/mol. Its IUPAC name is 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66303876
Molecular FormulaC12H12BrN3S
Molecular Weight310.22 g/mol
Exact Mass308.99
IUPAC Name5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCc1ccc(SCc2ncc(Br)c(N)n2)cc1
InChIInChI=1S/C12H12BrN3S/c1-8-2-4-9(5-3-8)17-7-11-15-6-10(13)12(14)16-11/h2-6H,7H2,1H3,(H2,14,15,16)
InChIKeyCUUUPJBLYQATBD-UHFFFAOYSA-N
XLogP3.42
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carbonitrile
CID 66065637
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-4-carboxylic acid
CID 106512229
4-[(4-methylphenyl)sulfanylmethyl]-1,3,5-triazin-2-amine
CID 66065045
2-[(4-methylphenyl)sulfanylmethyl]quinazolin-4-amine
CID 27913615
2-[2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanamine
CID 66067009
(1S)-1-[4-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-5-yl]ethanol
CID 103431479
3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-thiadiazol-5-amine
CID 66064772
4-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]pyridin-2-amine
CID 66064570
4-amino-2-[(4-methylphenyl)sulfanylmethyl]-6-methylsulfanylpyrimidine-5-carbonitrile
CID 2746219
2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylic acid
CID 66066026
methyl 4-amino-6-methyl-2-[(4-methylphenyl)sulfanylmethyl]pyrimidine-5-carboxylate
CID 116647528
5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66302652

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66303876) is 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is Cc1ccc(SCc2ncc(Br)c(N)n2)cc1.
What is the InChIKey of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is CUUUPJBLYQATBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3S/c1-8-2-4-9(5-3-8)17-7-11-15-6-10(13)12(14)16-11/h2-6H,7H2,1H3,(H2,14,15,16).
What are the key properties of 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 310.22 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66303876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).