3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine

C17H16N4OS — CID 59491660

IUPAC3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(Sc2ccnc(Nc3cccc(N)c3)n2)cc1
InChIInChI=1S/C17H16N4OS/c1-22-14-5-7-15(8-6-14)23-16-9-10-19-17(21-16)20-13-4-2-3-12(18)11-13/h2-11H,18H2,1H3,(H,19,20,21)
InChIKeyHIAZAFSWEMMUKT-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.96
Rot. Bonds5

About 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine

3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine (PubChem CID 59491660) has the molecular formula C17H16N4OS and a molecular weight of 324.41 g/mol. Its IUPAC name is 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine
PubChem CID59491660
Molecular FormulaC17H16N4OS
Molecular Weight324.41 g/mol
Exact Mass324.10
IUPAC Name3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine
SMILESCOc1ccc(Sc2ccnc(Nc3cccc(N)c3)n2)cc1
InChIInChI=1S/C17H16N4OS/c1-22-14-5-7-15(8-6-14)23-16-9-10-19-17(21-16)20-13-4-2-3-12(18)11-13/h2-11H,18H2,1H3,(H,19,20,21)
InChIKeyHIAZAFSWEMMUKT-UHFFFAOYSA-N
XLogP3.96
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine (CID 59491660) is 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine is COc1ccc(Sc2ccnc(Nc3cccc(N)c3)n2)cc1.
What is the InChIKey of 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine?
The InChIKey is HIAZAFSWEMMUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4OS/c1-22-14-5-7-15(8-6-14)23-16-9-10-19-17(21-16)20-13-4-2-3-12(18)11-13/h2-11H,18H2,1H3,(H,19,20,21).
What are the key properties of 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine?
3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine has a molecular weight of 324.41 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[4-(4-methoxyphenyl)sulfanylpyrimidin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 59491660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).