6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

C9H11ClF3N3O2S — CID 106767559

IUPAC6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2S/c1-19(17,18)4-2-3-14-7-5-6(10)15-8(16-7)9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyLMPUNVQFSQBYSK-UHFFFAOYSA-N
MW317.72 g/mol
LogP2.00
Rot. Bonds5

About 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine

6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 106767559) has the molecular formula C9H11ClF3N3O2S and a molecular weight of 317.72 g/mol. Its IUPAC name is 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
PubChem CID106767559
Molecular FormulaC9H11ClF3N3O2S
Molecular Weight317.72 g/mol
Exact Mass317.02
IUPAC Name6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine
SMILESCS(=O)(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C9H11ClF3N3O2S/c1-19(17,18)4-2-3-14-7-5-6(10)15-8(16-7)9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16)
InChIKeyLMPUNVQFSQBYSK-UHFFFAOYSA-N
XLogP2.00
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.72
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine (CID 106767559) is 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is CS(=O)(=O)CCCNc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is LMPUNVQFSQBYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClF3N3O2S/c1-19(17,18)4-2-3-14-7-5-6(10)15-8(16-7)9(11,12)13/h5H,2-4H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine?
6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 317.72 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 106767559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).