2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

C12H9ClF3N3O3S — CID 136772751

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CS(=O)(=O)Cc2ccc(Cl)nc2)[nH]1
InChIInChI=1S/C12H9ClF3N3O3S/c13-9-2-1-7(4-17-9)5-23(21,22)6-10-18-8(12(14,15)16)3-11(20)19-10/h1-4H,5-6H2,(H,18,19,20)
InChIKeyAUBWQIPUGWAZQO-UHFFFAOYSA-N
MW367.74 g/mol
LogP1.95
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one

2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (PubChem CID 136772751) has the molecular formula C12H9ClF3N3O3S and a molecular weight of 367.74 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
PubChem CID136772751
Molecular FormulaC12H9ClF3N3O3S
Molecular Weight367.74 g/mol
Exact Mass367.00
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
SMILESO=c1cc(C(F)(F)F)nc(CS(=O)(=O)Cc2ccc(Cl)nc2)[nH]1
InChIInChI=1S/C12H9ClF3N3O3S/c13-9-2-1-7(4-17-9)5-23(21,22)6-10-18-8(12(14,15)16)3-11(20)19-10/h1-4H,5-6H2,(H,18,19,20)
InChIKeyAUBWQIPUGWAZQO-UHFFFAOYSA-N
XLogP1.95
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.74
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one (CID 136772751) is 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is O=c1cc(C(F)(F)F)nc(CS(=O)(=O)Cc2ccc(Cl)nc2)[nH]1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
The InChIKey is AUBWQIPUGWAZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O3S/c13-9-2-1-7(4-17-9)5-23(21,22)6-10-18-8(12(14,15)16)3-11(20)19-10/h1-4H,5-6H2,(H,18,19,20).
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one?
2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one has a molecular weight of 367.74 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfonylmethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136772751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).