2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one

C20H12F9N3OS — CID 139907499

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1cccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C20H12F9N3OS/c1-34-12-4-2-3-11(8-12)32-16(33)9-15(20(27,28)29)31-17(32)30-14-6-5-10(18(21,22)23)7-13(14)19(24,25)26/h2-9H,1H3,(H,30,31)
InChIKeyMKNBRPDMQVGRIP-UHFFFAOYSA-N
MW513.39 g/mol
LogP6.75
Rot. Bonds4

About 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one

2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907499) has the molecular formula C20H12F9N3OS and a molecular weight of 513.39 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907499
Molecular FormulaC20H12F9N3OS
Molecular Weight513.39 g/mol
Exact Mass513.06
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCSc1cccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)c1
InChIInChI=1S/C20H12F9N3OS/c1-34-12-4-2-3-11(8-12)32-16(33)9-15(20(27,28)29)31-17(32)30-14-6-5-10(18(21,22)23)7-13(14)19(24,25)26/h2-9H,1H3,(H,30,31)
InChIKeyMKNBRPDMQVGRIP-UHFFFAOYSA-N
XLogP6.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.39
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 139907499) is 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one is CSc1cccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)cc2=O)c1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is MKNBRPDMQVGRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F9N3OS/c1-34-12-4-2-3-11(8-12)32-16(33)9-15(20(27,28)29)31-17(32)30-14-6-5-10(18(21,22)23)7-13(14)19(24,25)26/h2-9H,1H3,(H,30,31).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 513.39 g/mol, XLogP of 6.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).