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

C21H18ClFN2O2 — CID 134290381

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(C2CCc3ccccc32)nc1=O
InChIInChI=1S/C21H18ClFN2O2/c1-27-19-12-25(11-13-6-9-18(23)17(22)10-13)20(24-21(19)26)16-8-7-14-4-2-3-5-15(14)16/h2-6,9-10,12,16H,7-8,11H2,1H3
InChIKeyZAAAKDLEWKKTGS-UHFFFAOYSA-N
MW384.84 g/mol
LogP4.17
Rot. Bonds4

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

1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one (PubChem CID 134290381) has the molecular formula C21H18ClFN2O2 and a molecular weight of 384.84 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one
PubChem CID134290381
Molecular FormulaC21H18ClFN2O2
Molecular Weight384.84 g/mol
Exact Mass384.10
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(C2CCc3ccccc32)nc1=O
InChIInChI=1S/C21H18ClFN2O2/c1-27-19-12-25(11-13-6-9-18(23)17(22)10-13)20(24-21(19)26)16-8-7-14-4-2-3-5-15(14)16/h2-6,9-10,12,16H,7-8,11H2,1H3
InChIKeyZAAAKDLEWKKTGS-UHFFFAOYSA-N
XLogP4.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.84
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-Chloro-4-fluorophenyl)methyl]-2-[(2-ethylphenyl)methylamino]-5-methoxypyrimidin-4-one
CID 134290817
1-[(3-chloro-4-fluorophenyl)methyl]-2-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-5-methoxypyrimidin-4-one
CID 147999527
1-[(3-chloro-4-fluorophenyl)methyl]-2-[(E)-2,3-dihydro-1H-inden-1-ylmethylideneamino]-5-methoxypyrimidin-4-one
CID 134290374
2-[2-Chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565295
2-[2-Chloro-3-(trifluoromethyl)phenyl]-1-[(4-fluoro-2-methylphenyl)methyl]-5-methoxypyrimidin-4-one
CID 134565301
1-Benzyl-2-[3-chloro-2-(trifluoromethyl)phenyl]-5-methoxypyrimidin-4-one
CID 134565363
1-Benzyl-2-(2-chloro-5-fluorophenyl)-5-methoxypyrimidin-4-one
CID 134565382
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
CID 145173773
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-methylpyrimidin-4-one
CID 145173785
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-ylmethylideneamino)-5-methoxypyrimidin-4-one
CID 173745419
1-[(3-chloro-4-fluorophenyl)methyl]-2-(3,4-dihydro-2H-naphthalen-1-ylideneamino)-5-methoxypyrimidin-4-one
CID 173756246
2-(3-Chlorophenyl)-5-methoxy-1-[(2-methylphenyl)methyl]pyrimidin-4-one
CID 134565340

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one (CID 134290381) is 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(C2CCc3ccccc32)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one?
The InChIKey is ZAAAKDLEWKKTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN2O2/c1-27-19-12-25(11-13-6-9-18(23)17(22)10-13)20(24-21(19)26)16-8-7-14-4-2-3-5-15(14)16/h2-6,9-10,12,16H,7-8,11H2,1H3.
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one has a molecular weight of 384.84 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-2-(2,3-dihydro-1H-inden-1-yl)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 134290381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).