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

C16H12F9N3O — CID 172737427

IUPAC5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H12F9N3O/c1-2-5-28-12(27-11(16(23,24)25)10(26)13(28)29)8-4-3-7(14(17,18)19)6-9(8)15(20,21)22/h3-4,6H,2,5,26H2,1H3
InChIKeyIQBXLHRRNVJYCY-UHFFFAOYSA-N
MW433.27 g/mol
LogP4.96
Rot. Bonds3

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

5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 172737427) has the molecular formula C16H12F9N3O and a molecular weight of 433.27 g/mol. Its IUPAC name is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID172737427
Molecular FormulaC16H12F9N3O
Molecular Weight433.27 g/mol
Exact Mass433.08
IUPAC Name5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O
InChIInChI=1S/C16H12F9N3O/c1-2-5-28-12(27-11(16(23,24)25)10(26)13(28)29)8-4-3-7(14(17,18)19)6-9(8)15(20,21)22/h3-4,6H,2,5,26H2,1H3
InChIKeyIQBXLHRRNVJYCY-UHFFFAOYSA-N
XLogP4.96
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one (CID 172737427) is 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is CCCn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc(C(F)(F)F)c(N)c1=O.
What is the InChIKey of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is IQBXLHRRNVJYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F9N3O/c1-2-5-28-12(27-11(16(23,24)25)10(26)13(28)29)8-4-3-7(14(17,18)19)6-9(8)15(20,21)22/h3-4,6H,2,5,26H2,1H3.
What are the key properties of 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one?
5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 433.27 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2,4-bis(trifluoromethyl)phenyl]-3-propyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 172737427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).