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

C23H24F2N4O3 — CID 134291057

IUPAC1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24F2N4O3/c1-15-3-5-17(28-7-9-32-10-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-4-6-18(24)19(25)11-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27,30)
InChIKeyJJLFEMRVEPUQKR-UHFFFAOYSA-N
MW442.47 g/mol
LogP3.47
Rot. Bonds6

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

1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one (PubChem CID 134291057) has the molecular formula C23H24F2N4O3 and a molecular weight of 442.47 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one
PubChem CID134291057
Molecular FormulaC23H24F2N4O3
Molecular Weight442.47 g/mol
Exact Mass442.18
IUPAC Name1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24F2N4O3/c1-15-3-5-17(28-7-9-32-10-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-4-6-18(24)19(25)11-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27,30)
InChIKeyJJLFEMRVEPUQKR-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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one (CID 134291057) is 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(F)c2)c(Nc2cc(N3CCOCC3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one?
The InChIKey is JJLFEMRVEPUQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O3/c1-15-3-5-17(28-7-9-32-10-8-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-4-6-18(24)19(25)11-16/h3-6,11-12,14H,7-10,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one?
1-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-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-[(3,4-difluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-morpholin-4-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134291057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).