[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol

C17H16ClN5OS — CID 144849089

IUPAC[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCc1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C17H16ClN5OS/c1-11-22-14(9-21-17-19-7-13(18)8-20-17)6-16(23-11)24-15-4-2-12(10-25)3-5-15/h2-8,25H,9-10H2,1H3,(H,19,20,21)
InChIKeyZPTXRJAMPKZMMF-UHFFFAOYSA-N
MW373.87 g/mol
LogP4.06
Rot. Bonds6

About [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol

[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol (PubChem CID 144849089) has the molecular formula C17H16ClN5OS and a molecular weight of 373.87 g/mol. Its IUPAC name is [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol.

Molecular Properties

Compound Name[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
PubChem CID144849089
Molecular FormulaC17H16ClN5OS
Molecular Weight373.87 g/mol
Exact Mass373.08
IUPAC Name[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol
SMILESCc1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(CS)cc2)n1
InChIInChI=1S/C17H16ClN5OS/c1-11-22-14(9-21-17-19-7-13(18)8-20-17)6-16(23-11)24-15-4-2-12(10-25)3-5-15/h2-8,25H,9-10H2,1H3,(H,19,20,21)
InChIKeyZPTXRJAMPKZMMF-UHFFFAOYSA-N
XLogP4.06
TPSA72.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol?
The IUPAC name of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol (CID 144849089) is [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol.
What is the SMILES notation for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol?
The canonical SMILES for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol is Cc1nc(CNc2ncc(Cl)cn2)cc(Oc2ccc(CS)cc2)n1.
What is the InChIKey of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol?
The InChIKey is ZPTXRJAMPKZMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5OS/c1-11-22-14(9-21-17-19-7-13(18)8-20-17)6-16(23-11)24-15-4-2-12(10-25)3-5-15/h2-8,25H,9-10H2,1H3,(H,19,20,21).
What are the key properties of [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol?
[4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol has a molecular weight of 373.87 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[[(5-chloropyrimidin-2-yl)amino]methyl]-2-methylpyrimidin-4-yl]oxyphenyl]methanethiol is sourced from PubChem (CID 144849089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).