2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline

C13H15N3S — CID 62497444

IUPAC2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1ccnc(SCCc2ccccc2N)n1
InChIInChI=1S/C13H15N3S/c1-10-6-8-15-13(16-10)17-9-7-11-4-2-3-5-12(11)14/h2-6,8H,7,9,14H2,1H3
InChIKeyXPQGIQQUKQRMAP-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.70
Rot. Bonds4

About 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline

2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline (PubChem CID 62497444) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline.

Molecular Properties

Compound Name2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
PubChem CID62497444
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
SMILESCc1ccnc(SCCc2ccccc2N)n1
InChIInChI=1S/C13H15N3S/c1-10-6-8-15-13(16-10)17-9-7-11-4-2-3-5-12(11)14/h2-6,8H,7,9,14H2,1H3
InChIKeyXPQGIQQUKQRMAP-UHFFFAOYSA-N
XLogP2.70
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 62268189
2-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62497445
4-methyl-2-[[2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrimidine
CID 1046861
2-[2-(4-methylpyrimidin-2-yl)ethyl]aniline
CID 82471035
4-methyl-2-[5-(4-methylpyrimidin-2-yl)sulfanylpentylsulfanyl]pyrimidine
CID 166190130
N-(2-aminophenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpropanamide
CID 62268023
2-[(2-fluorophenyl)methylsulfanyl]-4-methylpyrimidine
CID 5048437
2-(6-chlorohexylsulfanyl)-4-methylpyrimidine
CID 62268363
2-(4-methylpyrimidin-2-yl)sulfanyl-1-phenylethanamine
CID 55241697
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]benzonitrile
CID 60722997
[3-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-2-pyridinyl]methanamine
CID 55128212
2-methyl-N-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline
CID 62579535

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The IUPAC name of 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline (CID 62497444) is 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline.
What is the SMILES notation for 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The canonical SMILES for 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline is Cc1ccnc(SCCc2ccccc2N)n1.
What is the InChIKey of 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
The InChIKey is XPQGIQQUKQRMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-10-6-8-15-13(16-10)17-9-7-11-4-2-3-5-12(11)14/h2-6,8H,7,9,14H2,1H3.
What are the key properties of 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline?
2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline has a molecular weight of 245.35 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpyrimidin-2-yl)sulfanylethyl]aniline is sourced from PubChem (CID 62497444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).