2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde

C8H6ClN5OS — CID 154931735

IUPAC2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESNc1nccc(Nc2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C8H6ClN5OS/c9-6-4(3-15)16-8(14-6)13-5-1-2-11-7(10)12-5/h1-3H,(H3,10,11,12,13,14)
InChIKeyQGBNZEMXKOSTLJ-UHFFFAOYSA-N
MW255.69 g/mol
LogP1.72
Rot. Bonds3

About 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde

2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde (PubChem CID 154931735) has the molecular formula C8H6ClN5OS and a molecular weight of 255.69 g/mol. Its IUPAC name is 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde.

Molecular Properties

Compound Name2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
PubChem CID154931735
Molecular FormulaC8H6ClN5OS
Molecular Weight255.69 g/mol
Exact Mass255.00
IUPAC Name2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde
SMILESNc1nccc(Nc2nc(Cl)c(C=O)s2)n1
InChIInChI=1S/C8H6ClN5OS/c9-6-4(3-15)16-8(14-6)13-5-1-2-11-7(10)12-5/h1-3H,(H3,10,11,12,13,14)
InChIKeyQGBNZEMXKOSTLJ-UHFFFAOYSA-N
XLogP1.72
TPSA93.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The IUPAC name of 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde (CID 154931735) is 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde.
What is the SMILES notation for 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The canonical SMILES for 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde is Nc1nccc(Nc2nc(Cl)c(C=O)s2)n1.
What is the InChIKey of 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
The InChIKey is QGBNZEMXKOSTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClN5OS/c9-6-4(3-15)16-8(14-6)13-5-1-2-11-7(10)12-5/h1-3H,(H3,10,11,12,13,14).
What are the key properties of 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde?
2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde has a molecular weight of 255.69 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-aminopyrimidin-4-yl)amino]-4-chloro-1,3-thiazole-5-carbaldehyde is sourced from PubChem (CID 154931735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).