1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one

C18H19F3N4O2 — CID 155112298

IUPAC1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one
SMILES[H]/N=C(\C(C)=O)c1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc(C)nc1OC
InChIInChI=1S/C18H19F3N4O2/c1-9(12-5-7-13(8-6-12)18(19,20)21)23-16-14(15(22)10(2)26)17(27-4)25-11(3)24-16/h5-9,22H,1-4H3,(H,23,24,25)/b22-15+/t9-/m0/s1
InChIKeyJJAGNVPEBZYPSH-MMMVUSTJSA-N
MW380.37 g/mol
LogP3.94
Rot. Bonds6

About 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one

1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one (PubChem CID 155112298) has the molecular formula C18H19F3N4O2 and a molecular weight of 380.37 g/mol. Its IUPAC name is 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one.

Molecular Properties

Compound Name1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one
PubChem CID155112298
Molecular FormulaC18H19F3N4O2
Molecular Weight380.37 g/mol
Exact Mass380.15
IUPAC Name1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one
SMILES[H]/N=C(\C(C)=O)c1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc(C)nc1OC
InChIInChI=1S/C18H19F3N4O2/c1-9(12-5-7-13(8-6-12)18(19,20)21)23-16-14(15(22)10(2)26)17(27-4)25-11(3)24-16/h5-9,22H,1-4H3,(H,23,24,25)/b22-15+/t9-/m0/s1
InChIKeyJJAGNVPEBZYPSH-MMMVUSTJSA-N
XLogP3.94
TPSA87.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one?
The IUPAC name of 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one (CID 155112298) is 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one.
What is the SMILES notation for 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one?
The canonical SMILES for 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one is [H]/N=C(\C(C)=O)c1c(N[C@@H](C)c2ccc(C(F)(F)F)cc2)nc(C)nc1OC.
What is the InChIKey of 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one?
The InChIKey is JJAGNVPEBZYPSH-MMMVUSTJSA-N. The full InChI is InChI=1S/C18H19F3N4O2/c1-9(12-5-7-13(8-6-12)18(19,20)21)23-16-14(15(22)10(2)26)17(27-4)25-11(3)24-16/h5-9,22H,1-4H3,(H,23,24,25)/b22-15+/t9-/m0/s1.
What are the key properties of 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one?
1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one has a molecular weight of 380.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imino-1-[4-methoxy-2-methyl-6-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]pyrimidin-5-yl]propan-2-one is sourced from PubChem (CID 155112298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).