N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide

C16H18N6O3 — CID 90543897

IUPACN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C16H18N6O3/c1-20-6-8-21(9-7-20)15-10-14(17-11-18-15)19-16(23)12-2-4-13(5-3-12)22(24)25/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,23)
InChIKeyKLQZURDENRIMDN-UHFFFAOYSA-N
MW342.36 g/mol
LogP1.39
Rot. Bonds4

About N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide

N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide (PubChem CID 90543897) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
PubChem CID90543897
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide
SMILESCN1CCN(c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ncn2)CC1
InChIInChI=1S/C16H18N6O3/c1-20-6-8-21(9-7-20)15-10-14(17-11-18-15)19-16(23)12-2-4-13(5-3-12)22(24)25/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,23)
InChIKeyKLQZURDENRIMDN-UHFFFAOYSA-N
XLogP1.39
TPSA104.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide (CID 90543897) is N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide is CN1CCN(c2cc(NC(=O)c3ccc([N+](=O)[O-])cc3)ncn2)CC1.
What is the InChIKey of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide?
The InChIKey is KLQZURDENRIMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-20-6-8-21(9-7-20)15-10-14(17-11-18-15)19-16(23)12-2-4-13(5-3-12)22(24)25/h2-5,10-11H,6-9H2,1H3,(H,17,18,19,23).
What are the key properties of N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide?
N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide has a molecular weight of 342.36 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 90543897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).