4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline

C13H15N3S — CID 62304956

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
SMILESCc1cc(C)nc(Sc2ccc(N)cc2C)n1
InChIInChI=1S/C13H15N3S/c1-8-6-11(14)4-5-12(8)17-13-15-9(2)7-10(3)16-13/h4-7H,14H2,1-3H3
InChIKeyGHJCHNPGKDCHGE-UHFFFAOYSA-N
MW245.35 g/mol
LogP3.14
Rot. Bonds2

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline (PubChem CID 62304956) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
PubChem CID62304956
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline
SMILESCc1cc(C)nc(Sc2ccc(N)cc2C)n1
InChIInChI=1S/C13H15N3S/c1-8-6-11(14)4-5-12(8)17-13-15-9(2)7-10(3)16-13/h4-7H,14H2,1-3H3
InChIKeyGHJCHNPGKDCHGE-UHFFFAOYSA-N
XLogP3.14
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline (CID 62304956) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline is Cc1cc(C)nc(Sc2ccc(N)cc2C)n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline?
The InChIKey is GHJCHNPGKDCHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-8-6-11(14)4-5-12(8)17-13-15-9(2)7-10(3)16-13/h4-7H,14H2,1-3H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline has a molecular weight of 245.35 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-methylaniline is sourced from PubChem (CID 62304956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).