4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine

C17H22N6O2 — CID 114043819

IUPAC4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
SMILESCNc1nc(C)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H22N6O2/c1-13-15(23(24)25)16(20-17(18-2)19-13)22-10-8-21(9-11-22)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,18,19,20)
InChIKeyTWGUKHMYEVKUIW-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.06
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine

4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine (PubChem CID 114043819) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
PubChem CID114043819
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine
SMILESCNc1nc(C)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C17H22N6O2/c1-13-15(23(24)25)16(20-17(18-2)19-13)22-10-8-21(9-11-22)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,18,19,20)
InChIKeyTWGUKHMYEVKUIW-UHFFFAOYSA-N
XLogP2.06
TPSA87.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.06
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 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine (CID 114043819) is 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine is CNc1nc(C)c([N+](=O)[O-])c(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine?
The InChIKey is TWGUKHMYEVKUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-13-15(23(24)25)16(20-17(18-2)19-13)22-10-8-21(9-11-22)12-14-6-4-3-5-7-14/h3-7H,8-12H2,1-2H3,(H,18,19,20).
What are the key properties of 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine?
4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine has a molecular weight of 342.40 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-N,6-dimethyl-5-nitropyrimidin-2-amine is sourced from PubChem (CID 114043819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).