2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine

C7H9ClFN3S — CID 79075255

IUPAC2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine
SMILESCSCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H9ClFN3S/c1-13-3-2-10-6-5(9)4-11-7(8)12-6/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyDQEJQKWMVIHCJA-UHFFFAOYSA-N
MW221.69 g/mol
LogP2.04
Rot. Bonds4

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

2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine (PubChem CID 79075255) has the molecular formula C7H9ClFN3S and a molecular weight of 221.69 g/mol. Its IUPAC name is 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine
PubChem CID79075255
Molecular FormulaC7H9ClFN3S
Molecular Weight221.69 g/mol
Exact Mass221.02
IUPAC Name2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine
SMILESCSCCNc1nc(Cl)ncc1F
InChIInChI=1S/C7H9ClFN3S/c1-13-3-2-10-6-5(9)4-11-7(8)12-6/h4H,2-3H2,1H3,(H,10,11,12)
InChIKeyDQEJQKWMVIHCJA-UHFFFAOYSA-N
XLogP2.04
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.69
LogP ≤ 52.04
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-(2-methylsulfanylethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine (CID 79075255) is 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine is CSCCNc1nc(Cl)ncc1F.
What is the InChIKey of 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
The InChIKey is DQEJQKWMVIHCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClFN3S/c1-13-3-2-10-6-5(9)4-11-7(8)12-6/h4H,2-3H2,1H3,(H,10,11,12).
What are the key properties of 2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine?
2-chloro-5-fluoro-N-(2-methylsulfanylethyl)pyrimidin-4-amine has a molecular weight of 221.69 g/mol, XLogP of 2.04, 4 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-(2-methylsulfanylethyl)pyrimidin-4-amine is sourced from PubChem (CID 79075255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).