2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine

C13H14ClN3S — CID 114866282

IUPAC2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1ccnc(Sc2cc(Cl)ccc2CCN)n1
InChIInChI=1S/C13H14ClN3S/c1-9-5-7-16-13(17-9)18-12-8-11(14)3-2-10(12)4-6-15/h2-3,5,7-8H,4,6,15H2,1H3
InChIKeyDBKCIVGZMVBPRC-UHFFFAOYSA-N
MW279.80 g/mol
LogP3.09
Rot. Bonds4

About 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine

2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine (PubChem CID 114866282) has the molecular formula C13H14ClN3S and a molecular weight of 279.80 g/mol. Its IUPAC name is 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
PubChem CID114866282
Molecular FormulaC13H14ClN3S
Molecular Weight279.80 g/mol
Exact Mass279.06
IUPAC Name2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
SMILESCc1ccnc(Sc2cc(Cl)ccc2CCN)n1
InChIInChI=1S/C13H14ClN3S/c1-9-5-7-16-13(17-9)18-12-8-11(14)3-2-10(12)4-6-15/h2-3,5,7-8H,4,6,15H2,1H3
InChIKeyDBKCIVGZMVBPRC-UHFFFAOYSA-N
XLogP3.09
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.80
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]methanol
CID 114865556
2-[4-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]ethanamine
CID 114866444
2-[4-chloro-2-(3,4-dimethylphenyl)sulfanylphenyl]ethanamine
CID 114866036
[2-(2,5-dichlorophenyl)sulfanylpyrimidin-4-yl]methanamine
CID 107552246
4,5-bis[(4-methylpyrimidin-2-yl)sulfanyl]benzene-1,2-diol
CID 102477805
2-[(4-chloro-2-fluorophenyl)disulfanyl]-4-methylpyrimidine
CID 54291000
2-[(5-chloro-3-fluoro-2-pyridinyl)sulfanyl]-4-methylpyrimidine
CID 79734154
2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
[4-(4-methylpyrimidin-2-yl)sulfanyl-2-(trifluoromethyl)phenyl]methanamine
CID 62267500
2-[bis(4-chlorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 1006358
2-(4-methylpyrimidin-2-yl)sulfanylpropan-1-amine
CID 62269446
2-methyl-3-(4-methylpyrimidin-2-yl)sulfanylaniline
CID 63061556

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The IUPAC name of 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine (CID 114866282) is 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine.
What is the SMILES notation for 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The canonical SMILES for 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine is Cc1ccnc(Sc2cc(Cl)ccc2CCN)n1.
What is the InChIKey of 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
The InChIKey is DBKCIVGZMVBPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3S/c1-9-5-7-16-13(17-9)18-12-8-11(14)3-2-10(12)4-6-15/h2-3,5,7-8H,4,6,15H2,1H3.
What are the key properties of 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine?
2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine has a molecular weight of 279.80 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(4-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine is sourced from PubChem (CID 114866282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).