4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

C23H20F3N5O4 — CID 140831190

IUPAC4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILES[C-]#[N+]c1cc(COc2cc(N3CCOCC3)n(C)c(=O)n2)ccc1Oc1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-27-18-9-15(3-4-19(18)35-17-10-16(12-28-13-17)23(24,25)26)14-34-20-11-21(30(2)22(32)29-20)31-5-7-33-8-6-31/h3-4,9-13H,5-8,14H2,2H3
InChIKeyZAFGMRDBQQPLPX-UHFFFAOYSA-N
MW487.44 g/mol
LogP3.95
Rot. Bonds6

About 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one

4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (PubChem CID 140831190) has the molecular formula C23H20F3N5O4 and a molecular weight of 487.44 g/mol. Its IUPAC name is 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.

Molecular Properties

Compound Name4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
PubChem CID140831190
Molecular FormulaC23H20F3N5O4
Molecular Weight487.44 g/mol
Exact Mass487.15
IUPAC Name4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
SMILES[C-]#[N+]c1cc(COc2cc(N3CCOCC3)n(C)c(=O)n2)ccc1Oc1cncc(C(F)(F)F)c1
InChIInChI=1S/C23H20F3N5O4/c1-27-18-9-15(3-4-19(18)35-17-10-16(12-28-13-17)23(24,25)26)14-34-20-11-21(30(2)22(32)29-20)31-5-7-33-8-6-31/h3-4,9-13H,5-8,14H2,2H3
InChIKeyZAFGMRDBQQPLPX-UHFFFAOYSA-N
XLogP3.95
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-fluoro-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[3-fluoro-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one;4-[[4-(4-fluoro-3-methylphenoxy)-3-isocyanophenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[4-(4-fluoro-3-methylphenoxy)-3-isocyanophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one;4-[[3-isocyano-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-6-methoxy-1-methylpyrimidin-2-one;4-[[3-isocyano-4-(4-isocyano-3-methylphenoxy)phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 158326331
4-[[4-[(6-chloro-3-pyridinyl)oxy]-3,5-difluorophenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one
CID 121448383
2-[3-fluoro-5-(trifluoromethyl)phenoxy]-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71243731
tert-butyl 7-[[3-cyano-4-[3-(trifluoromethyl)phenoxy]phenyl]methoxy]-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidine-1-carboxylate
CID 71241034
7-[[4-[(5-chloro-3-pyridinyl)oxy]-3-fluorophenyl]methoxy]-1,2-dimethyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 90302120
7-[[3-fluoro-4-(4-fluorophenoxy)phenyl]methoxy]-1-methyl-2,3-dihydroimidazo[1,2-c]pyrimidin-5-one
CID 71240969
5-[(9-ethyl-6-oxo-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 167344066
8-[[4-(3,5-difluorophenoxy)-3-fluorophenyl]methoxy]-1-methyl-3,4-dihydro-2H-pyrimido[1,2-c]pyrimidin-6-one
CID 71236587
2-[4-chloro-3-(trifluoromethyl)phenoxy]-5-[(9-methyl-6-oxo-11-oxa-1,5,7-triazatricyclo[7.4.0.02,7]trideca-2,4-dien-4-yl)oxymethyl]benzonitrile
CID 167344136
2-[(5-chloro-3-pyridinyl)oxy]-5-[[6-[ethyl(methyl)amino]-1-methyl-2-oxopyrimidin-4-yl]oxymethyl]benzonitrile
CID 71243737
4-[[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3,5-difluorophenyl]methoxy]-6-(3,3-difluoropyrrolidin-1-yl)-1-methylpyrimidin-2-one
CID 121448462
2-(4-cyano-3-fluorophenoxy)-5-[(1-methyl-5-oxo-2,3-dihydroimidazo[1,2-c]pyrimidin-7-yl)oxymethyl]benzonitrile
CID 71495314

Frequently Asked Questions

What is the IUPAC name of 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The IUPAC name of 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one (CID 140831190) is 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one.
What is the SMILES notation for 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The canonical SMILES for 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is [C-]#[N+]c1cc(COc2cc(N3CCOCC3)n(C)c(=O)n2)ccc1Oc1cncc(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
The InChIKey is ZAFGMRDBQQPLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O4/c1-27-18-9-15(3-4-19(18)35-17-10-16(12-28-13-17)23(24,25)26)14-34-20-11-21(30(2)22(32)29-20)31-5-7-33-8-6-31/h3-4,9-13H,5-8,14H2,2H3.
What are the key properties of 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one?
4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one has a molecular weight of 487.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-isocyano-4-[[5-(trifluoromethyl)-3-pyridinyl]oxy]phenyl]methoxy]-1-methyl-6-morpholin-4-ylpyrimidin-2-one is sourced from PubChem (CID 140831190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).