2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide

C22H19ClFN5O3 — CID 118166497

IUPAC2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31)
InChIKeyRKBWCMDLEUTQPV-UHFFFAOYSA-N
MW455.88 g/mol
LogP2.81
Rot. Bonds7

About 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide

2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide (PubChem CID 118166497) has the molecular formula C22H19ClFN5O3 and a molecular weight of 455.88 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide
PubChem CID118166497
Molecular FormulaC22H19ClFN5O3
Molecular Weight455.88 g/mol
Exact Mass455.12
IUPAC Name2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1
InChIInChI=1S/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31)
InChIKeyRKBWCMDLEUTQPV-UHFFFAOYSA-N
XLogP2.81
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide (CID 118166497) is 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide is NC(=O)c1cc(CNC2CCNC2=O)nc(-c2ccc(Oc3ccc(Cl)cc3F)cc2)n1.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide?
The InChIKey is RKBWCMDLEUTQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3/c23-13-3-6-19(16(24)9-13)32-15-4-1-12(2-5-15)21-28-14(10-18(29-21)20(25)30)11-27-17-7-8-26-22(17)31/h1-6,9-10,17,27H,7-8,11H2,(H2,25,30)(H,26,31).
What are the key properties of 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide?
2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide has a molecular weight of 455.88 g/mol, XLogP of 2.81, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenoxy)phenyl]-6-[[(2-oxopyrrolidin-3-yl)amino]methyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 118166497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).