1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C21H29ClN6O — CID 55909187

IUPAC1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29ClN6O/c1-17(18-6-3-7-19(22)16-18)26(2)21(29)25-10-5-11-27-12-14-28(15-13-27)20-23-8-4-9-24-20/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,25,29)
InChIKeyLVAPHBWRMJHGHE-UHFFFAOYSA-N
MW416.96 g/mol
LogP3.04
Rot. Bonds7

About 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55909187) has the molecular formula C21H29ClN6O and a molecular weight of 416.96 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID55909187
Molecular FormulaC21H29ClN6O
Molecular Weight416.96 g/mol
Exact Mass416.21
IUPAC Name1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESCC(c1cccc(Cl)c1)N(C)C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C21H29ClN6O/c1-17(18-6-3-7-19(22)16-18)26(2)21(29)25-10-5-11-27-12-14-28(15-13-27)20-23-8-4-9-24-20/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,25,29)
InChIKeyLVAPHBWRMJHGHE-UHFFFAOYSA-N
XLogP3.04
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.96
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea 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

5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111176394
5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74625271
3-acetamido-3-(4-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide
CID 55618227
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 39117461
tert-butyl N-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]carbamate
CID 164715475
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
4-(3-chlorophenyl)-N'-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]piperazine-1-carboximidamide
CID 111186935
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55909187) is 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is CC(c1cccc(Cl)c1)N(C)C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is LVAPHBWRMJHGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN6O/c1-17(18-6-3-7-19(22)16-18)26(2)21(29)25-10-5-11-27-12-14-28(15-13-27)20-23-8-4-9-24-20/h3-4,6-9,16-17H,5,10-15H2,1-2H3,(H,25,29).
What are the key properties of 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 416.96 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55909187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).