1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

C17H18ClFN4O — CID 133462212

IUPAC1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCCc1cc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)nc(C)n1
InChIInChI=1S/C17H18ClFN4O/c1-3-11-8-16(21-10(2)20-11)22-15-6-7-23(17(15)24)12-4-5-13(18)14(19)9-12/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,20,21,22)
InChIKeyRQUMCQNAQGFUKH-UHFFFAOYSA-N
MW348.81 g/mol
LogP3.36
Rot. Bonds4

About 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one

1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one (PubChem CID 133462212) has the molecular formula C17H18ClFN4O and a molecular weight of 348.81 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
PubChem CID133462212
Molecular FormulaC17H18ClFN4O
Molecular Weight348.81 g/mol
Exact Mass348.12
IUPAC Name1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one
SMILESCCc1cc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)nc(C)n1
InChIInChI=1S/C17H18ClFN4O/c1-3-11-8-16(21-10(2)20-11)22-15-6-7-23(17(15)24)12-4-5-13(18)14(19)9-12/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,20,21,22)
InChIKeyRQUMCQNAQGFUKH-UHFFFAOYSA-N
XLogP3.36
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one (CID 133462212) is 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one is CCc1cc(NC2CCN(c3ccc(Cl)c(F)c3)C2=O)nc(C)n1.
What is the InChIKey of 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one?
The InChIKey is RQUMCQNAQGFUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN4O/c1-3-11-8-16(21-10(2)20-11)22-15-6-7-23(17(15)24)12-4-5-13(18)14(19)9-12/h4-5,8-9,15H,3,6-7H2,1-2H3,(H,20,21,22).
What are the key properties of 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one?
1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one has a molecular weight of 348.81 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenyl)-3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-2-one is sourced from PubChem (CID 133462212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).