6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

C12H12ClN3S — CID 106193067

IUPAC6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESClc1cc(NCCSc2ccccc2)ncn1
InChIInChI=1S/C12H12ClN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16)
InChIKeyZISRYUQYJJBCSJ-UHFFFAOYSA-N
MW265.77 g/mol
LogP3.33
Rot. Bonds5

About 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine

6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (PubChem CID 106193067) has the molecular formula C12H12ClN3S and a molecular weight of 265.77 g/mol. Its IUPAC name is 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
PubChem CID106193067
Molecular FormulaC12H12ClN3S
Molecular Weight265.77 g/mol
Exact Mass265.04
IUPAC Name6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine
SMILESClc1cc(NCCSc2ccccc2)ncn1
InChIInChI=1S/C12H12ClN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16)
InChIKeyZISRYUQYJJBCSJ-UHFFFAOYSA-N
XLogP3.33
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.77
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine (CID 106193067) is 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is Clc1cc(NCCSc2ccccc2)ncn1.
What is the InChIKey of 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is ZISRYUQYJJBCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3S/c13-11-8-12(16-9-15-11)14-6-7-17-10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,14,15,16).
What are the key properties of 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine?
6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 265.77 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(2-phenylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106193067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).