4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline

C13H15N3S — CID 55211161

IUPAC4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cc(C)nc(SCc2ccc(N)cc2)n1
InChIInChI=1S/C13H15N3S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8,14H2,1-2H3
InChIKeyRZHPCFNCTYVDDJ-UHFFFAOYSA-N
MW245.35 g/mol
LogP2.97
Rot. Bonds3

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline (PubChem CID 55211161) has the molecular formula C13H15N3S and a molecular weight of 245.35 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
PubChem CID55211161
Molecular FormulaC13H15N3S
Molecular Weight245.35 g/mol
Exact Mass245.10
IUPAC Name4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline
SMILESCc1cc(C)nc(SCc2ccc(N)cc2)n1
InChIInChI=1S/C13H15N3S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8,14H2,1-2H3
InChIKeyRZHPCFNCTYVDDJ-UHFFFAOYSA-N
XLogP2.97
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.35
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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)sulfanylmethyl]aniline?
The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline (CID 55211161) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline.
What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline is Cc1cc(C)nc(SCc2ccc(N)cc2)n1.
What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
The InChIKey is RZHPCFNCTYVDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S/c1-9-7-10(2)16-13(15-9)17-8-11-3-5-12(14)6-4-11/h3-7H,8,14H2,1-2H3.
What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline?
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]aniline has a molecular weight of 245.35 g/mol, XLogP of 2.97, 3 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)sulfanylmethyl]aniline is sourced from PubChem (CID 55211161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).