2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

C19H24N6O4 — CID 31413812

IUPAC2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N6O4/c1-29-17-5-4-15(25(27)28)14-16(17)18(26)20-8-3-9-23-10-12-24(13-11-23)19-21-6-2-7-22-19/h2,4-7,14H,3,8-13H2,1H3,(H,20,26)
InChIKeySCSRJHUQRXQVCH-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.34
Rot. Bonds8

About 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide

2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (PubChem CID 31413812) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.

Molecular Properties

Compound Name2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
PubChem CID31413812
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
SMILESCOc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H24N6O4/c1-29-17-5-4-15(25(27)28)14-16(17)18(26)20-8-3-9-23-10-12-24(13-11-23)19-21-6-2-7-22-19/h2,4-7,14H,3,8-13H2,1H3,(H,20,26)
InChIKeySCSRJHUQRXQVCH-UHFFFAOYSA-N
XLogP1.34
TPSA113.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-5-nitro-N-(3-piperazin-1-ylpropyl)benzamide;hydrochloride
CID 119394311
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
2-methoxy-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-5-nitrobenzamide
CID 9473476
3-methoxy-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide
CID 31413337
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
N-(3-ethoxypropyl)-2-methoxy-5-nitrobenzamide
CID 27680733
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]acetamide
CID 55992238
1-[1-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55792466
5-chloro-2-methoxy-N-[3-(4-phenylpiperazin-1-yl)propyl]benzamide
CID 42224442
N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]naphthalene-1-carboxamide
CID 31413484
N'-(2-methoxy-5-nitrophenyl)-N-(3-morpholin-4-ylpropyl)oxamide
CID 108518532

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The IUPAC name of 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide (CID 31413812) is 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide.
What is the SMILES notation for 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The canonical SMILES for 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is COc1ccc([N+](=O)[O-])cc1C(=O)NCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
The InChIKey is SCSRJHUQRXQVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4/c1-29-17-5-4-15(25(27)28)14-16(17)18(26)20-8-3-9-23-10-12-24(13-11-23)19-21-6-2-7-22-19/h2,4-7,14H,3,8-13H2,1H3,(H,20,26).
What are the key properties of 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide?
2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide has a molecular weight of 400.44 g/mol, XLogP of 1.34, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-nitro-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]benzamide is sourced from PubChem (CID 31413812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).