5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

C20H23ClN6O2 — CID 47047182

IUPAC5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3nc(N4CCCC4)ncc3Cl)cc2)CCN1
InChIInChI=1S/C20H23ClN6O2/c21-16-12-24-20(26-8-1-2-9-26)25-18(16)19(29)23-11-14-3-5-15(6-4-14)27-10-7-22-17(28)13-27/h3-6,12H,1-2,7-11,13H2,(H,22,28)(H,23,29)
InChIKeyILQXSYMYGYNQNH-UHFFFAOYSA-N
MW414.90 g/mol
LogP1.60
Rot. Bonds5

About 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide

5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (PubChem CID 47047182) has the molecular formula C20H23ClN6O2 and a molecular weight of 414.90 g/mol. Its IUPAC name is 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
PubChem CID47047182
Molecular FormulaC20H23ClN6O2
Molecular Weight414.90 g/mol
Exact Mass414.16
IUPAC Name5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
SMILESO=C1CN(c2ccc(CNC(=O)c3nc(N4CCCC4)ncc3Cl)cc2)CCN1
InChIInChI=1S/C20H23ClN6O2/c21-16-12-24-20(26-8-1-2-9-26)25-18(16)19(29)23-11-14-3-5-15(6-4-14)27-10-7-22-17(28)13-27/h3-6,12H,1-2,7-11,13H2,(H,22,28)(H,23,29)
InChIKeyILQXSYMYGYNQNH-UHFFFAOYSA-N
XLogP1.60
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.90
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-(2-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]pyrazole-4-carboxamide
CID 49160499
5-chloro-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55777387
5-chloro-N-[4-(2-oxoimidazolidin-1-yl)phenyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 55776108
1-(2-hydroxyethyl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 51083442
(E)-3-(2,6-dichlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]prop-2-enamide
CID 46461930
2-tert-butyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-1,3-thiazole-5-carboxamide
CID 47724081
N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 46443063
6-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55681414
1-(4-chlorophenyl)-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 46480448
2-benzyl-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]benzamide
CID 55664223
2-chloro-6-methyl-N-[[6-(3-oxopiperazin-1-yl)-3-pyridinyl]methyl]benzamide
CID 170438849
1-(5-methyl-1,3,4-thiadiazol-2-yl)-3-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]urea
CID 53498310

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The IUPAC name of 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide (CID 47047182) is 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The canonical SMILES for 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is O=C1CN(c2ccc(CNC(=O)c3nc(N4CCCC4)ncc3Cl)cc2)CCN1.
What is the InChIKey of 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
The InChIKey is ILQXSYMYGYNQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O2/c21-16-12-24-20(26-8-1-2-9-26)25-18(16)19(29)23-11-14-3-5-15(6-4-14)27-10-7-22-17(28)13-27/h3-6,12H,1-2,7-11,13H2,(H,22,28)(H,23,29).
What are the key properties of 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide?
5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide has a molecular weight of 414.90 g/mol, XLogP of 1.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[[4-(3-oxopiperazin-1-yl)phenyl]methyl]-2-pyrrolidin-1-ylpyrimidine-4-carboxamide is sourced from PubChem (CID 47047182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).