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

C16H11ClF9N3O — CID 139907719

IUPAC2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C16H11ClF9N3O/c1-2-3-29-11(30)6-10(16(24,25)26)28-13(29)27-9-5-7(14(18,19)20)4-8(12(9)17)15(21,22)23/h4-6H,2-3H2,1H3,(H,27,28)
InChIKeySEXMJZDLMFVGMV-UHFFFAOYSA-N
MW467.72 g/mol
LogP6.11
Rot. Bonds4

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

2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 139907719) has the molecular formula C16H11ClF9N3O and a molecular weight of 467.72 g/mol. Its IUPAC name is 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID139907719
Molecular FormulaC16H11ClF9N3O
Molecular Weight467.72 g/mol
Exact Mass467.04
IUPAC Name2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C16H11ClF9N3O/c1-2-3-29-11(30)6-10(16(24,25)26)28-13(29)27-9-5-7(14(18,19)20)4-8(12(9)17)15(21,22)23/h4-6H,2-3H2,1H3,(H,27,28)
InChIKeySEXMJZDLMFVGMV-UHFFFAOYSA-N
XLogP6.11
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.72
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (CID 139907719) is 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is CCCn1c(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2Cl)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is SEXMJZDLMFVGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF9N3O/c1-2-3-29-11(30)6-10(16(24,25)26)28-13(29)27-9-5-7(14(18,19)20)4-8(12(9)17)15(21,22)23/h4-6H,2-3H2,1H3,(H,27,28).
What are the key properties of 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 467.72 g/mol, XLogP of 6.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3,5-bis(trifluoromethyl)anilino]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 139907719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).