2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one

C19H8Cl2F9N3O — CID 139907501

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H8Cl2F9N3O/c20-9-4-10(21)6-11(5-9)33-15(34)7-14(19(28,29)30)32-16(33)31-13-2-1-8(17(22,23)24)3-12(13)18(25,26)27/h1-7H,(H,31,32)
InChIKeyGPRDNRBWRQXNJK-UHFFFAOYSA-N
MW536.18 g/mol
LogP7.34
Rot. Bonds3

About 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one

2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907501) has the molecular formula C19H8Cl2F9N3O and a molecular weight of 536.18 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907501
Molecular FormulaC19H8Cl2F9N3O
Molecular Weight536.18 g/mol
Exact Mass534.99
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C19H8Cl2F9N3O/c20-9-4-10(21)6-11(5-9)33-15(34)7-14(19(28,29)30)32-16(33)31-13-2-1-8(17(22,23)24)3-12(13)18(25,26)27/h1-7H,(H,31,32)
InChIKeyGPRDNRBWRQXNJK-UHFFFAOYSA-N
XLogP7.34
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.18
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2,4-bis(trifluoromethyl)anilino]-3-(3-methylsulfanylphenyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 139907499
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]-3-(4-methylthiophen-3-yl)-6-(trifluoromethyl)pyrimidin-4-one
CID 159105148
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-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
CID 139907719
2-[2-chloro-5-(trifluoromethyl)anilino]-3-(2-methylpropyl)-6-(trifluoromethyl)pyrimidin-4-one
CID 18549221
3-[2,6-dichloro-4-(trifluoromethyl)phenyl]-2-(methylamino)-6-(trifluoromethyl)pyrimidin-4-one
CID 19821793
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
2-(2,5-dichloroanilino)-3-ethyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549210
2-[2,5-bis(trifluoromethyl)anilino]-5-chloro-3-cyclohexyl-6-(trifluoromethyl)pyrimidin-4-one
CID 18549230
4-chloro-N-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 83153285

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 139907501) is 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)nc(Nc2ccc(C(F)(F)F)cc2C(F)(F)F)n1-c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is GPRDNRBWRQXNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H8Cl2F9N3O/c20-9-4-10(21)6-11(5-9)33-15(34)7-14(19(28,29)30)32-16(33)31-13-2-1-8(17(22,23)24)3-12(13)18(25,26)27/h1-7H,(H,31,32).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 536.18 g/mol, XLogP of 7.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(trifluoromethyl)anilino]-3-(3,5-dichlorophenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).