1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

C18H22Cl2N6O — CID 55697068

IUPAC1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N6O/c19-14-3-4-16(15(20)13-14)24-18(27)23-7-2-8-25-9-11-26(12-10-25)17-21-5-1-6-22-17/h1,3-6,13H,2,7-12H2,(H2,23,24,27)
InChIKeyUCJFIVUPRLMQSC-UHFFFAOYSA-N
MW409.32 g/mol
LogP3.12
Rot. Bonds6

About 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea

1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55697068) has the molecular formula C18H22Cl2N6O and a molecular weight of 409.32 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID55697068
Molecular FormulaC18H22Cl2N6O
Molecular Weight409.32 g/mol
Exact Mass408.12
IUPAC Name1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESO=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C18H22Cl2N6O/c19-14-3-4-16(15(20)13-14)24-18(27)23-7-2-8-25-9-11-26(12-10-25)17-21-5-1-6-22-17/h1,3-6,13H,2,7-12H2,(H2,23,24,27)
InChIKeyUCJFIVUPRLMQSC-UHFFFAOYSA-N
XLogP3.12
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792435
4-(2,4-dichlorophenoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]butanamide
CID 39539485
5-chloro-2-hydroxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 30830336
1-[2-(2,6-difluorophenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55923113
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]propanamide;trihydrochloride
CID 119901328
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430304
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
CID 55819289
1-[1-(3-chlorophenyl)ethyl]-1-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55909187
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 15989718
5-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyrazolidine-3-carboxamide
CID 74625271
3-(3-pyrrolidin-1-ylpropylcarbamoylamino)pyridine-2-carboxylic acid
CID 104743602

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55697068) is 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is O=C(NCCCN1CCN(c2ncccn2)CC1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is UCJFIVUPRLMQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N6O/c19-14-3-4-16(15(20)13-14)24-18(27)23-7-2-8-25-9-11-26(12-10-25)17-21-5-1-6-22-17/h1,3-6,13H,2,7-12H2,(H2,23,24,27).
What are the key properties of 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 409.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55697068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).