2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

C19H15F3N2O3S — CID 45271998

IUPAC2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F3N2O3S/c1-12-4-3-5-14(10-12)27-18-23-16(11-17(24-18)19(20,21)22)13-6-8-15(9-7-13)28(2,25)26/h3-11H,1-2H3
InChIKeyPGNWEUVRLKVTHZ-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.67
Rot. Bonds4

About 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine

2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 45271998) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID45271998
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine
SMILESCc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1
InChIInChI=1S/C19H15F3N2O3S/c1-12-4-3-5-14(10-12)27-18-23-16(11-17(24-18)19(20,21)22)13-6-8-15(9-7-13)28(2,25)26/h3-11H,1-2H3
InChIKeyPGNWEUVRLKVTHZ-UHFFFAOYSA-N
XLogP4.67
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.67
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-Phenoxy-2-phenyl-6-[(phenylsulfonyl)methyl]pyrimidine
CID 1471763
4-(Benzenesulfinylmethyl)-6-phenoxy-2-phenylpyrimidine
CID 1489491
4-(4-(Methylsulfonyl)phenyl)-2-(p-tolyloxy)-6-(trifluoromethyl)pyrimidine
CID 10476542
6-(3-(methylsulfonyl)phenyl)-N-(4-(trifluoromethoxy)phenyl)pyrimidin-4-amine
CID 11165739
[6-(3-Methanesulfonyl-phenyl)-2-methoxy-pyrimidin-4-yl]-[2-(4-methoxy-phenyl)-ethyl]-amine
CID 11582363
N-[(4-methoxyphenyl)methyl]-2-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 44456689
N,N-bis[(2,3-difluorophenyl)methyl]-4-(4-methylsulfonylphenyl)-6-propan-2-yloxypyrimidin-2-amine
CID 44532673
N-cyclohexyl-4-(4-(methylsulfonyl)phenyl)-6-(2,2,2-trifluoroethoxy)pyrimidin-2-amine
CID 45267715
4-(3-Methoxyphenyl)-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine
CID 751044
2-Methylsulfonyl-4-(3-phenoxyphenyl)-6-(trifluoromethyl)pyrimidine
CID 134201839
US9670214, Table 16.6
CID 42635094

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine (CID 45271998) is 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is Cc1cccc(Oc2nc(-c3ccc(S(C)(=O)=O)cc3)cc(C(F)(F)F)n2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is PGNWEUVRLKVTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-12-4-3-5-14(10-12)27-18-23-16(11-17(24-18)19(20,21)22)13-6-8-15(9-7-13)28(2,25)26/h3-11H,1-2H3.
What are the key properties of 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine?
2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 408.40 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-4-(4-methylsulfonylphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 45271998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).