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

C20H11ClF9N3O2 — CID 139907582

IUPAC2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)c(Cl)c2=O)cc1
InChIInChI=1S/C20H11ClF9N3O2/c1-35-11-5-3-10(4-6-11)33-16(34)14(21)15(20(28,29)30)32-17(33)31-13-7-2-9(18(22,23)24)8-12(13)19(25,26)27/h2-8H,1H3,(H,31,32)
InChIKeyLVVILQQLDZAATN-UHFFFAOYSA-N
MW531.76 g/mol
LogP6.69
Rot. Bonds4

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

2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907582) has the molecular formula C20H11ClF9N3O2 and a molecular weight of 531.76 g/mol. Its IUPAC name is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907582
Molecular FormulaC20H11ClF9N3O2
Molecular Weight531.76 g/mol
Exact Mass531.04
IUPAC Name2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one
SMILESCOc1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)c(Cl)c2=O)cc1
InChIInChI=1S/C20H11ClF9N3O2/c1-35-11-5-3-10(4-6-11)33-16(34)14(21)15(20(28,29)30)32-17(33)31-13-7-2-9(18(22,23)24)8-12(13)19(25,26)27/h2-8H,1H3,(H,31,32)
InChIKeyLVVILQQLDZAATN-UHFFFAOYSA-N
XLogP6.69
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 56.69
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]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one (CID 139907582) is 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one is COc1ccc(-n2c(Nc3ccc(C(F)(F)F)cc3C(F)(F)F)nc(C(F)(F)F)c(Cl)c2=O)cc1.
What is the InChIKey of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is LVVILQQLDZAATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClF9N3O2/c1-35-11-5-3-10(4-6-11)33-16(34)14(21)15(20(28,29)30)32-17(33)31-13-7-2-9(18(22,23)24)8-12(13)19(25,26)27/h2-8H,1H3,(H,31,32).
What are the key properties of 2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one?
2-[2,4-bis(trifluoromethyl)anilino]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 531.76 g/mol, XLogP of 6.69, 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]-5-chloro-3-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).