5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine

C30H24F3N3OS2 — CID 10231424

IUPAC5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine
SMILESCSc1cc(-c2ccccc2C(F)(F)F)c(-c2nc(Nc3cccc(OCc4ccccc4)c3)ncc2C)s1
InChIInChI=1S/C30H24F3N3OS2/c1-19-17-34-29(35-21-11-8-12-22(15-21)37-18-20-9-4-3-5-10-20)36-27(19)28-24(16-26(38-2)39-28)23-13-6-7-14-25(23)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,35,36)
InChIKeyOHCPZEUDVUIMKF-UHFFFAOYSA-N
MW563.67 g/mol
LogP9.24
Rot. Bonds8

About 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine

5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine (PubChem CID 10231424) has the molecular formula C30H24F3N3OS2 and a molecular weight of 563.67 g/mol. Its IUPAC name is 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine
PubChem CID10231424
Molecular FormulaC30H24F3N3OS2
Molecular Weight563.67 g/mol
Exact Mass563.13
IUPAC Name5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine
SMILESCSc1cc(-c2ccccc2C(F)(F)F)c(-c2nc(Nc3cccc(OCc4ccccc4)c3)ncc2C)s1
InChIInChI=1S/C30H24F3N3OS2/c1-19-17-34-29(35-21-11-8-12-22(15-21)37-18-20-9-4-3-5-10-20)36-27(19)28-24(16-26(38-2)39-28)23-13-6-7-14-25(23)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,35,36)
InChIKeyOHCPZEUDVUIMKF-UHFFFAOYSA-N
XLogP9.24
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.67
LogP ≤ 59.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine?
The IUPAC name of 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine (CID 10231424) is 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine.
What is the SMILES notation for 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine?
The canonical SMILES for 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine is CSc1cc(-c2ccccc2C(F)(F)F)c(-c2nc(Nc3cccc(OCc4ccccc4)c3)ncc2C)s1.
What is the InChIKey of 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine?
The InChIKey is OHCPZEUDVUIMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F3N3OS2/c1-19-17-34-29(35-21-11-8-12-22(15-21)37-18-20-9-4-3-5-10-20)36-27(19)28-24(16-26(38-2)39-28)23-13-6-7-14-25(23)30(31,32)33/h3-17H,18H2,1-2H3,(H,34,35,36).
What are the key properties of 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine?
5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine has a molecular weight of 563.67 g/mol, XLogP of 9.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[5-methylsulfanyl-3-[2-(trifluoromethyl)phenyl]thiophen-2-yl]-N-(3-phenylmethoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 10231424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).