2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one

C23H14F6N4O — CID 53353996

IUPAC2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/c2ccc(C(F)(F)F)cc2)c(Nc2ccc(C(F)(F)F)cc2)nc2ccccn12
InChIInChI=1S/C23H14F6N4O/c24-22(25,26)14-4-8-16(9-5-14)30-13-18-20(32-19-3-1-2-12-33(19)21(18)34)31-17-10-6-15(7-11-17)23(27,28)29/h1-13,31H/b30-13+
InChIKeyPHFJUZWBUYFOGP-VVEOGCPPSA-N
MW476.38 g/mol
LogP6.23
Rot. Bonds4

About 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one

2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 53353996) has the molecular formula C23H14F6N4O and a molecular weight of 476.38 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID53353996
Molecular FormulaC23H14F6N4O
Molecular Weight476.38 g/mol
Exact Mass476.11
IUPAC Name2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c(/C=N/c2ccc(C(F)(F)F)cc2)c(Nc2ccc(C(F)(F)F)cc2)nc2ccccn12
InChIInChI=1S/C23H14F6N4O/c24-22(25,26)14-4-8-16(9-5-14)30-13-18-20(32-19-3-1-2-12-33(19)21(18)34)31-17-10-6-15(7-11-17)23(27,28)29/h1-13,31H/b30-13+
InChIKeyPHFJUZWBUYFOGP-VVEOGCPPSA-N
XLogP6.23
TPSA58.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.38
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one (CID 53353996) is 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one is O=c1c(/C=N/c2ccc(C(F)(F)F)cc2)c(Nc2ccc(C(F)(F)F)cc2)nc2ccccn12.
What is the InChIKey of 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is PHFJUZWBUYFOGP-VVEOGCPPSA-N. The full InChI is InChI=1S/C23H14F6N4O/c24-22(25,26)14-4-8-16(9-5-14)30-13-18-20(32-19-3-1-2-12-33(19)21(18)34)31-17-10-6-15(7-11-17)23(27,28)29/h1-13,31H/b30-13+.
What are the key properties of 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one?
2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 476.38 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)anilino]-3-[[4-(trifluoromethyl)phenyl]iminomethyl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 53353996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).