3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

C21H23N5S — CID 66973804

IUPAC3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
SMILESCN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H23N5S/c1-25-10-12-26(13-11-25)21-23-15-19(27-18-9-5-8-17(22)14-18)20(24-21)16-6-3-2-4-7-16/h2-9,14-15H,10-13,22H2,1H3
InChIKeyPPZNPDKPFYRVIT-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.63
Rot. Bonds4

About 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline

3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (PubChem CID 66973804) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.

Molecular Properties

Compound Name3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
PubChem CID66973804
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline
SMILESCN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1
InChIInChI=1S/C21H23N5S/c1-25-10-12-26(13-11-25)21-23-15-19(27-18-9-5-8-17(22)14-18)20(24-21)16-6-3-2-4-7-16/h2-9,14-15H,10-13,22H2,1H3
InChIKeyPPZNPDKPFYRVIT-UHFFFAOYSA-N
XLogP3.63
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.63
H-Bond Donors ≤ 51
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-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?
The IUPAC name of 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline (CID 66973804) is 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline.
What is the SMILES notation for 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?
The canonical SMILES for 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is CN1CCN(c2ncc(Sc3cccc(N)c3)c(-c3ccccc3)n2)CC1.
What is the InChIKey of 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?
The InChIKey is PPZNPDKPFYRVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c1-25-10-12-26(13-11-25)21-23-15-19(27-18-9-5-8-17(22)14-18)20(24-21)16-6-3-2-4-7-16/h2-9,14-15H,10-13,22H2,1H3.
What are the key properties of 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline?
3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline has a molecular weight of 377.52 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methylpiperazin-1-yl)-4-phenylpyrimidin-5-yl]sulfanylaniline is sourced from PubChem (CID 66973804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).