2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine

C15H11F3N2O3S — CID 134201816

IUPAC2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESC#CCOc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C15H11F3N2O3S/c1-3-7-23-11-6-4-5-10(8-11)12-9-13(15(16,17)18)20-14(19-12)24(2,21)22/h1,4-6,8-9H,7H2,2H3
InChIKeySSKADDFSWJPHBC-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.58
Rot. Bonds4

About 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine

2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine (PubChem CID 134201816) has the molecular formula C15H11F3N2O3S and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
PubChem CID134201816
Molecular FormulaC15H11F3N2O3S
Molecular Weight356.33 g/mol
Exact Mass356.04
IUPAC Name2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine
SMILESC#CCOc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIInChI=1S/C15H11F3N2O3S/c1-3-7-23-11-6-4-5-10(8-11)12-9-13(15(16,17)18)20-14(19-12)24(2,21)22/h1,4-6,8-9H,7H2,2H3
InChIKeySSKADDFSWJPHBC-UHFFFAOYSA-N
XLogP2.58
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]-1-[(3-prop-2-ynoxyphenyl)methyl]pyridin-2-one
CID 134202055
2-methylsulfonyl-4-naphthalen-2-yl-6-(trifluoromethyl)pyrimidine
CID 16654692
methyl 3-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzoate
CID 134201879
2-phenyl-4,6-bis(3-prop-2-ynoxyphenyl)pyrimidine
CID 155568564
4-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]benzonitrile
CID 134201873
2-methylsulfonyl-4-(1H-pyrrol-2-yl)-6-(trifluoromethyl)pyrimidine
CID 134201821
dicesium;acetonitrile;bromomethylbenzene;hydride;2-methylsulfanyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;3-[2-methylsulfanyl-6-(trifluoromethyl)pyrimidin-4-yl]phenol;2-methylsulfonyl-4-(3-phenylmethoxyphenyl)-6-(trifluoromethyl)pyrimidine;oxido formate
CID 161419586
1-methylsulfonyl-3-[(3-prop-2-ynoxyphenoxy)methyl]benzene
CID 141496685
2-methylsulfonyl-4-phenylmethoxy-6-[3-(trifluoromethyl)phenyl]pyrimidine
CID 68823026
1-[(3-hydroxyphenyl)methyl]-5-[2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-yl]pyridin-2-one
CID 134201999
2-[[2-methylsulfonyl-6-[3-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]ethanol
CID 58878046
4-[1-[(3-ethynylphenyl)methyl]pyrrol-2-yl]-2-methylsulfonyl-6-(trifluoromethyl)pyrimidine;pyridine
CID 175328988

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine (CID 134201816) is 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine is C#CCOc1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1.
What is the InChIKey of 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine?
The InChIKey is SSKADDFSWJPHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2O3S/c1-3-7-23-11-6-4-5-10(8-11)12-9-13(15(16,17)18)20-14(19-12)24(2,21)22/h1,4-6,8-9H,7H2,2H3.
What are the key properties of 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine?
2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine has a molecular weight of 356.33 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-4-(3-prop-2-ynoxyphenyl)-6-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 134201816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).