2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine

C8H11ClFN3S — CID 79075362

IUPAC2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
SMILESCSCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C8H11ClFN3S/c1-14-4-2-3-11-7-6(10)5-12-8(9)13-7/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyYEFWJGPWQHRZGY-UHFFFAOYSA-N
MW235.71 g/mol
LogP2.43
Rot. Bonds5

About 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine

2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine (PubChem CID 79075362) has the molecular formula C8H11ClFN3S and a molecular weight of 235.71 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
PubChem CID79075362
Molecular FormulaC8H11ClFN3S
Molecular Weight235.71 g/mol
Exact Mass235.03
IUPAC Name2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine
SMILESCSCCCNc1nc(Cl)ncc1F
InChIInChI=1S/C8H11ClFN3S/c1-14-4-2-3-11-7-6(10)5-12-8(9)13-7/h5H,2-4H2,1H3,(H,11,12,13)
InChIKeyYEFWJGPWQHRZGY-UHFFFAOYSA-N
XLogP2.43
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 52.43
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 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine (CID 79075362) is 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine is CSCCCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine?
The InChIKey is YEFWJGPWQHRZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClFN3S/c1-14-4-2-3-11-7-6(10)5-12-8(9)13-7/h5H,2-4H2,1H3,(H,11,12,13).
What are the key properties of 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine has a molecular weight of 235.71 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-fluoro-N-(3-methylsulfanylpropyl)pyrimidin-4-amine is sourced from PubChem (CID 79075362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).