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

C22H23ClFN3O2 — CID 134290812

IUPAC1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)C)ccc2C)nc1=O
InChIInChI=1S/C22H23ClFN3O2/c1-13(2)16-7-5-14(3)19(10-16)25-22-26-21(28)20(29-4)12-27(22)11-15-6-8-18(24)17(23)9-15/h5-10,12-13H,11H2,1-4H3,(H,25,26,28)
InChIKeyPDDPQIJYQZKKPX-UHFFFAOYSA-N
MW415.90 g/mol
LogP5.27
Rot. Bonds6

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

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one (PubChem CID 134290812) has the molecular formula C22H23ClFN3O2 and a molecular weight of 415.90 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one
PubChem CID134290812
Molecular FormulaC22H23ClFN3O2
Molecular Weight415.90 g/mol
Exact Mass415.15
IUPAC Name1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one
SMILESCOc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)C)ccc2C)nc1=O
InChIInChI=1S/C22H23ClFN3O2/c1-13(2)16-7-5-14(3)19(10-16)25-22-26-21(28)20(29-4)12-27(22)11-15-6-8-18(24)17(23)9-15/h5-10,12-13H,11H2,1-4H3,(H,25,26,28)
InChIKeyPDDPQIJYQZKKPX-UHFFFAOYSA-N
XLogP5.27
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.90
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-propan-2-ylanilino)pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one (CID 134290812) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(C(C)C)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one?
The InChIKey is PDDPQIJYQZKKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN3O2/c1-13(2)16-7-5-14(3)19(10-16)25-22-26-21(28)20(29-4)12-27(22)11-15-6-8-18(24)17(23)9-15/h5-10,12-13H,11H2,1-4H3,(H,25,26,28).
What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one?
1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one has a molecular weight of 415.90 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-(2-methyl-5-propan-2-ylanilino)pyrimidin-4-one is sourced from PubChem (CID 134290812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).