4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

C20H13F3N4S — CID 151365868

IUPAC4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccs3)c2)n1
InChIInChI=1S/C20H13F3N4S/c1-12-9-15(14-4-5-18(25-11-14)20(21,22)23)27-19(26-12)13-6-7-24-16(10-13)17-3-2-8-28-17/h2-11H,1H3
InChIKeyOPKNFTQNRXVLGT-UHFFFAOYSA-N
MW398.41 g/mol
LogP5.66
Rot. Bonds3

About 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine

4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (PubChem CID 151365868) has the molecular formula C20H13F3N4S and a molecular weight of 398.41 g/mol. Its IUPAC name is 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.

Molecular Properties

Compound Name4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
PubChem CID151365868
Molecular FormulaC20H13F3N4S
Molecular Weight398.41 g/mol
Exact Mass398.08
IUPAC Name4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine
SMILESCc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccs3)c2)n1
InChIInChI=1S/C20H13F3N4S/c1-12-9-15(14-4-5-18(25-11-14)20(21,22)23)27-19(26-12)13-6-7-24-16(10-13)17-3-2-8-28-17/h2-11H,1H3
InChIKeyOPKNFTQNRXVLGT-UHFFFAOYSA-N
XLogP5.66
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.41
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The IUPAC name of 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine (CID 151365868) is 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine.
What is the SMILES notation for 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The canonical SMILES for 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is Cc1cc(-c2ccc(C(F)(F)F)nc2)nc(-c2ccnc(-c3cccs3)c2)n1.
What is the InChIKey of 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
The InChIKey is OPKNFTQNRXVLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4S/c1-12-9-15(14-4-5-18(25-11-14)20(21,22)23)27-19(26-12)13-6-7-24-16(10-13)17-3-2-8-28-17/h2-11H,1H3.
What are the key properties of 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine?
4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine has a molecular weight of 398.41 g/mol, XLogP of 5.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-thiophen-2-yl-4-pyridinyl)-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidine is sourced from PubChem (CID 151365868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).