4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

C13H11F3N2O3S — CID 751044

IUPAC4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C13H11F3N2O3S/c1-21-9-5-3-4-8(6-9)10-7-11(13(14,15)16)18-12(17-10)22(2,19)20/h3-7H,1-2H3
InChIKeyBTZRRXDIXARGNS-UHFFFAOYSA-N
MW332.30 g/mol
LogP2.57
Rot. Bonds3

About 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine

4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (PubChem CID 751044) has the molecular formula C13H11F3N2O3S and a molecular weight of 332.30 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
PubChem CID751044
Molecular FormulaC13H11F3N2O3S
Molecular Weight332.30 g/mol
Exact Mass332.04
IUPAC Name4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
SMILESCOc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C13H11F3N2O3S/c1-21-9-5-3-4-8(6-9)10-7-11(13(14,15)16)18-12(17-10)22(2,19)20/h3-7H,1-2H3
InChIKeyBTZRRXDIXARGNS-UHFFFAOYSA-N
XLogP2.57
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.30
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-(Benzyloxy)phenyl)-2-(ethylsulfinyl)-6-(trifluoromethyl)pyrimidine
CID 49868481
4-((4-(2-Methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl)sulfonyl)butanoic acid
CID 1259115
6-Benzyl-2-[(3-methoxybenzyl)sulfanyl]pyrimidin-4-amine
CID 44816908
2-(Methylsulfanyl)-4-(trifluoromethyl)-6-[3-(trifluoromethyl)phenoxy]pyrimidine
CID 1475000
4-(3,4-Dimethoxyphenyl)-2-(methylsulfonyl)-6-(trifluoromethyl)pyrimidine
CID 3244140
4-(4-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4054690
4-(2-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 4655086
4-(4-(Methylsulfonyl)phenyl)-2-(p-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 10476542
4-Propyl-6-(3-(trifluoromethoxy)phenyl)pyrimidine-2-carbonitrile
CID 49862369
1-[(3-Methoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202047
1-[(3-Ethoxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134202049
5-[2-Methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-propoxyphenyl)methyl]pyridin-2-one
CID 134202052

Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine (CID 751044) is 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is COc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
The InChIKey is BTZRRXDIXARGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2O3S/c1-21-9-5-3-4-8(6-9)10-7-11(13(14,15)16)18-12(17-10)22(2,19)20/h3-7H,1-2H3.
What are the key properties of 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine?
4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine has a molecular weight of 332.30 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 751044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).