1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one

C24H20ClFN4O2 — CID 134290698

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cccnc3)ccc2C)nc1=O
InChIInChI=1S/C24H20ClFN4O2/c1-15-5-7-17(18-4-3-9-27-12-18)11-21(15)28-24-29-23(31)22(32-2)14-30(24)13-16-6-8-20(26)19(25)10-16/h3-12,14H,13H2,1-2H3,(H,28,29,31)
InChIKeyDAGNKYLTXABTRE-UHFFFAOYSA-N
MW450.90 g/mol
LogP5.21
Rot. Bonds6

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one (PubChem CID 134290698) has the molecular formula C24H20ClFN4O2 and a molecular weight of 450.90 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
PubChem CID134290698
Molecular FormulaC24H20ClFN4O2
Molecular Weight450.90 g/mol
Exact Mass450.13
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cccnc3)ccc2C)nc1=O
InChIInChI=1S/C24H20ClFN4O2/c1-15-5-7-17(18-4-3-9-27-12-18)11-21(15)28-24-29-23(31)22(32-2)14-30(24)13-16-6-8-20(26)19(25)10-16/h3-12,14H,13H2,1-2H3,(H,28,29,31)
InChIKeyDAGNKYLTXABTRE-UHFFFAOYSA-N
XLogP5.21
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.90
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290344
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-(pyridin-2-ylmethyl)anilino]pyrimidin-4-one
CID 134290566
1-[(3,5-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrazin-2-ylanilino)pyrimidin-4-one
CID 134290598
1-[(3,4-Difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290734
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one
CID 134290768
3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-4-yl)amino]pyrimidin-4-one
CID 134290894
1-[(3-Chloro-4-fluorophenyl)methyl]-2-[5-(2,5-dimethylpyrrol-1-yl)-2-methylanilino]-5-methoxypyrimidin-4-one
CID 134291041
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
CID 134291054
1-[(3-Chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134291059
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-methylpyrazol-3-yl)anilino]pyrimidin-4-one
CID 134291117
1-[(3-Chloro-5-fluorophenyl)methyl]-5-methoxy-2-[(6-methylquinolin-7-yl)amino]pyrimidin-4-one
CID 134291152
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[(4-methyl-1H-indol-5-yl)amino]pyrimidin-4-one
CID 134291180

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one (CID 134290698) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-c3cccnc3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?
The InChIKey is DAGNKYLTXABTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN4O2/c1-15-5-7-17(18-4-3-9-27-12-18)11-21(15)28-24-29-23(31)22(32-2)14-30(24)13-16-6-8-20(26)19(25)10-16/h3-12,14H,13H2,1-2H3,(H,28,29,31).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one has a molecular weight of 450.90 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyridin-3-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).