1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one

C22H19ClFN3O2 — CID 134290374

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(/N=C/C2CCc3ccccc32)nc1=O
InChIInChI=1S/C22H19ClFN3O2/c1-29-20-13-27(12-14-6-9-19(24)18(23)10-14)22(26-21(20)28)25-11-16-8-7-15-4-2-3-5-17(15)16/h2-6,9-11,13,16H,7-8,12H2,1H3/b25-11+
InChIKeyQETDJVTYYSZDKZ-OPEKNORGSA-N
MW411.86 g/mol
LogP4.53
Rot. Bonds5

About 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one (PubChem CID 134290374) has the molecular formula C22H19ClFN3O2 and a molecular weight of 411.86 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one
PubChem CID134290374
Molecular FormulaC22H19ClFN3O2
Molecular Weight411.86 g/mol
Exact Mass411.11
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(/N=C/C2CCc3ccccc32)nc1=O
InChIInChI=1S/C22H19ClFN3O2/c1-29-20-13-27(12-14-6-9-19(24)18(23)10-14)22(26-21(20)28)25-11-16-8-7-15-4-2-3-5-17(15)16/h2-6,9-11,13,16H,7-8,12H2,1H3/b25-11+
InChIKeyQETDJVTYYSZDKZ-OPEKNORGSA-N
XLogP4.53
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.53
H-Bond Donors ≤ 50
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 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one (CID 134290374) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(/N=C/C2CCc3ccccc32)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one?
The InChIKey is QETDJVTYYSZDKZ-OPEKNORGSA-N. The full InChI is InChI=1S/C22H19ClFN3O2/c1-29-20-13-27(12-14-6-9-19(24)18(23)10-14)22(26-21(20)28)25-11-16-8-7-15-4-2-3-5-17(15)16/h2-6,9-11,13,16H,7-8,12H2,1H3/b25-11+.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one has a molecular weight of 411.86 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).