2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine

C13H12ClN5S — CID 58985537

IUPAC2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine
SMILESClc1ncc(-c2cccs2)c(NCCn2cccn2)n1
InChIInChI=1S/C13H12ClN5S/c14-13-16-9-10(11-3-1-8-20-11)12(18-13)15-5-7-19-6-2-4-17-19/h1-4,6,8-9H,5,7H2,(H,15,16,18)
InChIKeyCTJUJIVZOZXLTF-UHFFFAOYSA-N
MW305.79 g/mol
LogP3.17
Rot. Bonds5

About 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine

2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine (PubChem CID 58985537) has the molecular formula C13H12ClN5S and a molecular weight of 305.79 g/mol. Its IUPAC name is 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine
PubChem CID58985537
Molecular FormulaC13H12ClN5S
Molecular Weight305.79 g/mol
Exact Mass305.05
IUPAC Name2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine
SMILESClc1ncc(-c2cccs2)c(NCCn2cccn2)n1
InChIInChI=1S/C13H12ClN5S/c14-13-16-9-10(11-3-1-8-20-11)12(18-13)15-5-7-19-6-2-4-17-19/h1-4,6,8-9H,5,7H2,(H,15,16,18)
InChIKeyCTJUJIVZOZXLTF-UHFFFAOYSA-N
XLogP3.17
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.79
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine (CID 58985537) is 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine is Clc1ncc(-c2cccs2)c(NCCn2cccn2)n1.
What is the InChIKey of 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine?
The InChIKey is CTJUJIVZOZXLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5S/c14-13-16-9-10(11-3-1-8-20-11)12(18-13)15-5-7-19-6-2-4-17-19/h1-4,6,8-9H,5,7H2,(H,15,16,18).
What are the key properties of 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine?
2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine has a molecular weight of 305.79 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-pyrazol-1-ylethyl)-5-thiophen-2-ylpyrimidin-4-amine is sourced from PubChem (CID 58985537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).