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

C22H32N6O3 — CID 55792466

IUPAC1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C22H32N6O3/c1-17(18-6-7-19(30-2)20(16-18)31-3)26-22(29)25-10-5-11-27-12-14-28(15-13-27)21-23-8-4-9-24-21/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,25,26,29)
InChIKeyHIIHXNGDBTXIIF-UHFFFAOYSA-N
MW428.54 g/mol
LogP2.07
Rot. Bonds9

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

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (PubChem CID 55792466) has the molecular formula C22H32N6O3 and a molecular weight of 428.54 g/mol. Its IUPAC name is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
PubChem CID55792466
Molecular FormulaC22H32N6O3
Molecular Weight428.54 g/mol
Exact Mass428.25
IUPAC Name1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
SMILESCOc1ccc(C(C)NC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1OC
InChIInChI=1S/C22H32N6O3/c1-17(18-6-7-19(30-2)20(16-18)31-3)26-22(29)25-10-5-11-27-12-14-28(15-13-27)21-23-8-4-9-24-21/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,25,26,29)
InChIKeyHIIHXNGDBTXIIF-UHFFFAOYSA-N
XLogP2.07
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(1,3-dioxoisoindol-2-yl)propyl]urea
CID 108889393
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111202478
2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413812
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[2-(2,6-dimethylmorpholin-4-yl)ethyl]urea
CID 55793848
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-phenoxyethyl)urea
CID 108886994
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(3-pyrazol-1-ylpropyl)urea
CID 94168661
1-[(4-fluorophenyl)-thiophen-2-ylmethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55575073
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[(2-methoxyphenoxy)methyl]urea
CID 108892136
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The IUPAC name of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea (CID 55792466) is 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea.
What is the SMILES notation for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The canonical SMILES for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is COc1ccc(C(C)NC(=O)NCCCN2CCN(c3ncccn3)CC2)cc1OC.
What is the InChIKey of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
The InChIKey is HIIHXNGDBTXIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6O3/c1-17(18-6-7-19(30-2)20(16-18)31-3)26-22(29)25-10-5-11-27-12-14-28(15-13-27)21-23-8-4-9-24-21/h4,6-9,16-17H,5,10-15H2,1-3H3,(H2,25,26,29).
What are the key properties of 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea?
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea has a molecular weight of 428.54 g/mol, XLogP of 2.07, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea is sourced from PubChem (CID 55792466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).