2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

C22H21ClN6OS — CID 69311126

IUPAC2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(=C1NC(c2ccccc2Cl)=CS1)c1ccnc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C22H21ClN6OS/c23-17-6-2-1-5-15(17)19-14-31-21(27-19)16(13-24)18-8-10-26-22(28-18)25-9-4-12-29-11-3-7-20(29)30/h1-2,5-6,8,10,14,27H,3-4,7,9,11-12H2,(H,25,26,28)
InChIKeyIRIVSBCLEROWRG-UHFFFAOYSA-N
MW452.97 g/mol
LogP4.08
Rot. Bonds7

About 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile

2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 69311126) has the molecular formula C22H21ClN6OS and a molecular weight of 452.97 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
PubChem CID69311126
Molecular FormulaC22H21ClN6OS
Molecular Weight452.97 g/mol
Exact Mass452.12
IUPAC Name2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile
SMILESN#CC(=C1NC(c2ccccc2Cl)=CS1)c1ccnc(NCCCN2CCCC2=O)n1
InChIInChI=1S/C22H21ClN6OS/c23-17-6-2-1-5-15(17)19-14-31-21(27-19)16(13-24)18-8-10-26-22(28-18)25-9-4-12-29-11-3-7-20(29)30/h1-2,5-6,8,10,14,27H,3-4,7,9,11-12H2,(H,25,26,28)
InChIKeyIRIVSBCLEROWRG-UHFFFAOYSA-N
XLogP4.08
TPSA93.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.97
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile (CID 69311126) is 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is N#CC(=C1NC(c2ccccc2Cl)=CS1)c1ccnc(NCCCN2CCCC2=O)n1.
What is the InChIKey of 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is IRIVSBCLEROWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6OS/c23-17-6-2-1-5-15(17)19-14-31-21(27-19)16(13-24)18-8-10-26-22(28-18)25-9-4-12-29-11-3-7-20(29)30/h1-2,5-6,8,10,14,27H,3-4,7,9,11-12H2,(H,25,26,28).
What are the key properties of 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile?
2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 452.97 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)-3H-1,3-thiazol-2-ylidene]-2-[2-[3-(2-oxopyrrolidin-1-yl)propylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69311126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).