5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

C13H14BrN3S — CID 66302652

IUPAC5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2cccc(C)c2)ncc1Br
InChIInChI=1S/C13H14BrN3S/c1-9-4-3-5-10(6-9)18-8-12-16-7-11(14)13(15-2)17-12/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeySJSJITBHOVXFAV-UHFFFAOYSA-N
MW324.25 g/mol
LogP3.88
Rot. Bonds4

About 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine

5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (PubChem CID 66302652) has the molecular formula C13H14BrN3S and a molecular weight of 324.25 g/mol. Its IUPAC name is 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
PubChem CID66302652
Molecular FormulaC13H14BrN3S
Molecular Weight324.25 g/mol
Exact Mass323.01
IUPAC Name5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
SMILESCNc1nc(CSc2cccc(C)c2)ncc1Br
InChIInChI=1S/C13H14BrN3S/c1-9-4-3-5-10(6-9)18-8-12-16-7-11(14)13(15-2)17-12/h3-7H,8H2,1-2H3,(H,15,16,17)
InChIKeySJSJITBHOVXFAV-UHFFFAOYSA-N
XLogP3.88
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.25
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-iodo-N,6-dimethyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66306900
5-bromo-N-ethyl-2-[(3-fluorophenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66304099
5-bromo-2-[(2-fluorophenyl)sulfanylmethyl]-N-methylpyrimidin-4-amine
CID 66301835
N-methyl-1-[2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]methanamine
CID 66088574
2-[(3-methylphenyl)sulfanylmethyl]pyrimidine-5-carbaldehyde
CID 66088379
[5-fluoro-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-yl]hydrazine
CID 66086639
5-bromo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66307443
5-bromo-N-ethyl-2-[(3-methylphenyl)methyl]pyrimidin-4-amine
CID 66303082
2-[(3-bromophenyl)sulfanylmethyl]-N,6-dimethylthieno[2,3-d]pyrimidin-4-amine
CID 66159639
2-[(3-bromophenyl)sulfanylmethyl]-N-ethyl-5-iodopyrimidin-4-amine
CID 66304350
N-ethyl-5-iodo-6-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine
CID 66305523
4,6-dichloro-5-fluoro-2-[(3-methylphenyl)sulfanylmethyl]pyrimidine
CID 80550367

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The IUPAC name of 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine (CID 66302652) is 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The canonical SMILES for 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is CNc1nc(CSc2cccc(C)c2)ncc1Br.
What is the InChIKey of 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
The InChIKey is SJSJITBHOVXFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3S/c1-9-4-3-5-10(6-9)18-8-12-16-7-11(14)13(15-2)17-12/h3-7H,8H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine?
5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine has a molecular weight of 324.25 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-methyl-2-[(3-methylphenyl)sulfanylmethyl]pyrimidin-4-amine is sourced from PubChem (CID 66302652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).