1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one

C23H22ClFN4O3 — CID 134291248

IUPAC1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H22ClFN4O3/c1-14-5-6-18(29-7-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-8-16(24)10-17(25)9-15/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,26,27,31)
InChIKeyLJTKQGBEQIUGTM-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.27
Rot. Bonds6

About 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one

1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (PubChem CID 134291248) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
PubChem CID134291248
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O
InChIInChI=1S/C23H22ClFN4O3/c1-14-5-6-18(29-7-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-8-16(24)10-17(25)9-15/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,26,27,31)
InChIKeyLJTKQGBEQIUGTM-UHFFFAOYSA-N
XLogP4.27
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (CID 134291248) is 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is COc1cn(Cc2cc(F)cc(Cl)c2)c(Nc2cc(N3CCCC3=O)ccc2C)nc1=O.
What is the InChIKey of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is LJTKQGBEQIUGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-14-5-6-18(29-7-3-4-21(29)30)11-19(14)26-23-27-22(31)20(32-2)13-28(23)12-15-8-16(24)10-17(25)9-15/h5-6,8-11,13H,3-4,7,12H2,1-2H3,(H,26,27,31).
What are the key properties of 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one has a molecular weight of 456.91 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-5-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134291248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).