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

C18H10F9N3OS — CID 159105148

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cscc1-n1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C18H10F9N3OS/c1-8-6-32-7-12(8)30-14(31)5-13(18(25,26)27)29-15(30)28-11-3-2-9(16(19,20)21)4-10(11)17(22,23)24/h2-7H,1H3,(H,28,29)
InChIKeyDDYMZVBZKGRDKQ-UHFFFAOYSA-N
MW487.35 g/mol
LogP6.40
Rot. Bonds3

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

2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 159105148) has the molecular formula C18H10F9N3OS and a molecular weight of 487.35 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID159105148
Molecular FormulaC18H10F9N3OS
Molecular Weight487.35 g/mol
Exact Mass487.04
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCc1cscc1-n1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C18H10F9N3OS/c1-8-6-32-7-12(8)30-14(31)5-13(18(25,26)27)29-15(30)28-11-3-2-9(16(19,20)21)4-10(11)17(22,23)24/h2-7H,1H3,(H,28,29)
InChIKeyDDYMZVBZKGRDKQ-UHFFFAOYSA-N
XLogP6.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.35
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907501
2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907499
ethyl 4-[2-[2,4-bis(trifluoromethyl)anilino]-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]benzoate
CID 139907517
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907589
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907582
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549220
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
4-methyl-N-[2-methyl-4-(trifluoromethyl)phenyl]-2-(trifluoromethyl)aniline
CID 164671862
2-(2,5-dichloroanilino)-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549210
2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-5-chloro-6-(trifluoromethyl)pyrimidin-4-one;2-[2,5-bis(trifluoromethyl)anilino]-3-butan-2-yl-6-(trifluoromethyl)pyrimidin-4-one
CID 159250957
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 19821793

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one (CID 159105148) is 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one is Cc1cscc1-n1c(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is DDYMZVBZKGRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F9N3OS/c1-8-6-32-7-12(8)30-14(31)5-13(18(25,26)27)29-15(30)28-11-3-2-9(16(19,20)21)4-10(11)17(22,23)24/h2-7H,1H3,(H,28,29).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 487.35 g/mol, XLogP of 6.40, 3 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-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 159105148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).