2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

C28H32F3N5O4 — CID 137301833

IUPAC2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCCCN4CCOCC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C28H32F3N5O4/c1-18(2)27(38)33-16-19-4-6-22(28(29,30)31)21(14-19)26-34-23(15-24(37)35-26)20-5-7-25(32-17-20)40-11-3-8-36-9-12-39-13-10-36/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3,(H,33,38)(H,34,35,37)
InChIKeyFRWVAICGCZGIKZ-UHFFFAOYSA-N
MW559.59 g/mol
LogP3.89
Rot. Bonds10

About 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide

2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 137301833) has the molecular formula C28H32F3N5O4 and a molecular weight of 559.59 g/mol. Its IUPAC name is 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID137301833
Molecular FormulaC28H32F3N5O4
Molecular Weight559.59 g/mol
Exact Mass559.24
IUPAC Name2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCCCN4CCOCC4)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C28H32F3N5O4/c1-18(2)27(38)33-16-19-4-6-22(28(29,30)31)21(14-19)26-34-23(15-24(37)35-26)20-5-7-25(32-17-20)40-11-3-8-36-9-12-39-13-10-36/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3,(H,33,38)(H,34,35,37)
InChIKeyFRWVAICGCZGIKZ-UHFFFAOYSA-N
XLogP3.89
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide (CID 137301833) is 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ccc(OCCCN4CCOCC4)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is FRWVAICGCZGIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O4/c1-18(2)27(38)33-16-19-4-6-22(28(29,30)31)21(14-19)26-34-23(15-24(37)35-26)20-5-7-25(32-17-20)40-11-3-8-36-9-12-39-13-10-36/h4-7,14-15,17-18H,3,8-13,16H2,1-2H3,(H,33,38)(H,34,35,37).
What are the key properties of 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide?
2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 559.59 g/mol, XLogP of 3.89, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[3-[4-[6-(3-morpholin-4-ylpropoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 137301833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).