4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine

C12H10F2N2OS — CID 175069741

IUPAC4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine
SMILESCS(=O)c1cccc(-c2cc(C(F)F)ncn2)c1
InChIInChI=1S/C12H10F2N2OS/c1-18(17)9-4-2-3-8(5-9)10-6-11(12(13)14)16-7-15-10/h2-7,12H,1H3
InChIKeyTXTOUBIBSFABHF-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.82
Rot. Bonds3

About 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine

4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine (PubChem CID 175069741) has the molecular formula C12H10F2N2OS and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine
PubChem CID175069741
Molecular FormulaC12H10F2N2OS
Molecular Weight268.29 g/mol
Exact Mass268.05
IUPAC Name4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine
SMILESCS(=O)c1cccc(-c2cc(C(F)F)ncn2)c1
InChIInChI=1S/C12H10F2N2OS/c1-18(17)9-4-2-3-8(5-9)10-6-11(12(13)14)16-7-15-10/h2-7,12H,1H3
InChIKeyTXTOUBIBSFABHF-UHFFFAOYSA-N
XLogP2.82
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine?
The IUPAC name of 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine (CID 175069741) is 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine.
What is the SMILES notation for 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine?
The canonical SMILES for 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine is CS(=O)c1cccc(-c2cc(C(F)F)ncn2)c1.
What is the InChIKey of 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine?
The InChIKey is TXTOUBIBSFABHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2OS/c1-18(17)9-4-2-3-8(5-9)10-6-11(12(13)14)16-7-15-10/h2-7,12H,1H3.
What are the key properties of 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine?
4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine has a molecular weight of 268.29 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-6-(3-methylsulfinylphenyl)pyrimidine is sourced from PubChem (CID 175069741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).