1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one

C23H24F2N4O3 — CID 134290565

IUPAC1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2ccc(N3CCOCC3)cc2C)nc1=O
InChIInChI=1S/C23H24F2N4O3/c1-15-9-19(28-5-7-32-8-6-28)3-4-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-10-17(24)12-18(25)11-16/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,26,27,30)
InChIKeyZGNKMSLTPXKMEN-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.47
Rot. Bonds6

About 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one

1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one (PubChem CID 134290565) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one
PubChem CID134290565
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(F)c2)c(Nc2ccc(N3CCOCC3)cc2C)nc1=O
InChIInChI=1S/C23H24F2N4O3/c1-15-9-19(28-5-7-32-8-6-28)3-4-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-10-17(24)12-18(25)11-16/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,26,27,30)
InChIKeyZGNKMSLTPXKMEN-UHFFFAOYSA-N
XLogP3.47
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one (CID 134290565) is 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one is COc1cn(Cc2cc(F)cc(F)c2)c(Nc2ccc(N3CCOCC3)cc2C)nc1=O.
What is the InChIKey of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one?
The InChIKey is ZGNKMSLTPXKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-15-9-19(28-5-7-32-8-6-28)3-4-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-10-17(24)12-18(25)11-16/h3-4,9-12,14H,5-8,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one?
1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one has a molecular weight of 442.47 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-4-morpholin-4-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).