methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate

C20H25N5O3 — CID 55824435

IUPACmethyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H25N5O3/c1-28-19(27)17-6-2-5-16(15-17)18(26)21-9-4-10-24-11-13-25(14-12-24)20-22-7-3-8-23-20/h2-3,5-8,15H,4,9-14H2,1H3,(H,21,26)
InChIKeyNZWIIDSHDXTJMY-UHFFFAOYSA-N
MW383.45 g/mol
LogP1.21
Rot. Bonds7

About methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate

methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate (PubChem CID 55824435) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 g/mol. Its IUPAC name is methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
PubChem CID55824435
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC Namemethyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1
InChIInChI=1S/C20H25N5O3/c1-28-19(27)17-6-2-5-16(15-17)18(26)21-9-4-10-24-11-13-25(14-12-24)20-22-7-3-8-23-20/h2-3,5-8,15H,4,9-14H2,1H3,(H,21,26)
InChIKeyNZWIIDSHDXTJMY-UHFFFAOYSA-N
XLogP1.21
TPSA87.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
3-(methoxymethyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39540479
3-amino-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 119901319
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
CID 108786662
methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
3-(difluoromethoxy)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539519
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-2-carboxamide
CID 31413320
4-tert-butyl-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539439
2-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 39541853
2-bromo-5-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 39539971
N-tert-butyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoylamino]benzamide
CID 55819289
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate?
The IUPAC name of methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate (CID 55824435) is methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate is COC(=O)c1cccc(C(=O)NCCCN2CCN(c3ncccn3)CC2)c1.
What is the InChIKey of methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate?
The InChIKey is NZWIIDSHDXTJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-28-19(27)17-6-2-5-16(15-17)18(26)21-9-4-10-24-11-13-25(14-12-24)20-22-7-3-8-23-20/h2-3,5-8,15H,4,9-14H2,1H3,(H,21,26).
What are the key properties of methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate?
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate has a molecular weight of 383.45 g/mol, XLogP of 1.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate is sourced from PubChem (CID 55824435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).