4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine

C5H5ClN6S — CID 12926764

IUPAC4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(N)nc1N=[N+]=[N-]
InChIInChI=1S/C5H5ClN6S/c1-13-2-3(6)9-5(7)10-4(2)11-12-8/h1H3,(H2,7,9,10)
InChIKeyYNMCWAKSBXDBQW-UHFFFAOYSA-N
MW216.66 g/mol
LogP2.38
Rot. Bonds2

About 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine

4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine (PubChem CID 12926764) has the molecular formula C5H5ClN6S and a molecular weight of 216.66 g/mol. Its IUPAC name is 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine.

Molecular Properties

Compound Name4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine
PubChem CID12926764
Molecular FormulaC5H5ClN6S
Molecular Weight216.66 g/mol
Exact Mass216.00
IUPAC Name4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine
SMILESCSc1c(Cl)nc(N)nc1N=[N+]=[N-]
InChIInChI=1S/C5H5ClN6S/c1-13-2-3(6)9-5(7)10-4(2)11-12-8/h1H3,(H2,7,9,10)
InChIKeyYNMCWAKSBXDBQW-UHFFFAOYSA-N
XLogP2.38
TPSA100.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.66
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine?
The IUPAC name of 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine (CID 12926764) is 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine.
What is the SMILES notation for 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine?
The canonical SMILES for 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine is CSc1c(Cl)nc(N)nc1N=[N+]=[N-].
What is the InChIKey of 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine?
The InChIKey is YNMCWAKSBXDBQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5ClN6S/c1-13-2-3(6)9-5(7)10-4(2)11-12-8/h1H3,(H2,7,9,10).
What are the key properties of 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine?
4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine has a molecular weight of 216.66 g/mol, XLogP of 2.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-6-chloro-5-methylsulfanylpyrimidin-2-amine is sourced from PubChem (CID 12926764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).