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

C23H24ClFN4O2 — CID 134290841

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24ClFN4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-19(25)18(24)11-16/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,26,27,30)
InChIKeyPERLJTCMSXWOGF-UHFFFAOYSA-N
MW442.92 g/mol
LogP4.74
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one (PubChem CID 134290841) has the molecular formula C23H24ClFN4O2 and a molecular weight of 442.92 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
PubChem CID134290841
Molecular FormulaC23H24ClFN4O2
Molecular Weight442.92 g/mol
Exact Mass442.16
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O
InChIInChI=1S/C23H24ClFN4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-19(25)18(24)11-16/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,26,27,30)
InChIKeyPERLJTCMSXWOGF-UHFFFAOYSA-N
XLogP4.74
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.92
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one (CID 134290841) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(N3CCCC3)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
The InChIKey is PERLJTCMSXWOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN4O2/c1-15-5-7-17(28-9-3-4-10-28)12-20(15)26-23-27-22(30)21(31-2)14-29(23)13-16-6-8-19(25)18(24)11-16/h5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,26,27,30).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-pyrrolidin-1-ylanilino)pyrimidin-4-one has a molecular weight of 442.92 g/mol, XLogP of 4.74, 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-pyrrolidin-1-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).