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

C23H22ClFN4O3 — CID 134290877

IUPAC3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cnc(Nc2cc(N3CCCC3=O)ccc2C)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C23H22ClFN4O3/c1-14-5-7-16(28-9-3-4-21(28)30)11-19(14)27-23-26-12-20(32-2)22(31)29(23)13-15-6-8-18(25)17(24)10-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyWSEWOJBVLJFQLK-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.27
Rot. Bonds6

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

3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (PubChem CID 134290877) has the molecular formula C23H22ClFN4O3 and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
PubChem CID134290877
Molecular FormulaC23H22ClFN4O3
Molecular Weight456.91 g/mol
Exact Mass456.14
IUPAC Name3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one
SMILESCOc1cnc(Nc2cc(N3CCCC3=O)ccc2C)n(Cc2ccc(F)c(Cl)c2)c1=O
InChIInChI=1S/C23H22ClFN4O3/c1-14-5-7-16(28-9-3-4-21(28)30)11-19(14)27-23-26-12-20(32-2)22(31)29(23)13-15-6-8-18(25)17(24)10-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27)
InChIKeyWSEWOJBVLJFQLK-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one (CID 134290877) is 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is COc1cnc(Nc2cc(N3CCCC3=O)ccc2C)n(Cc2ccc(F)c(Cl)c2)c1=O.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
The InChIKey is WSEWOJBVLJFQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN4O3/c1-14-5-7-16(28-9-3-4-21(28)30)11-19(14)27-23-26-12-20(32-2)22(31)29(23)13-15-6-8-18(25)17(24)10-15/h5-8,10-12H,3-4,9,13H2,1-2H3,(H,26,27).
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one?
3-[(3-chloro-4-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 3-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).