6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine

C23H27N7O2 — CID 4921381

IUPAC6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N7O2/c24-21-20(30(31)32)22(27-23(26-21)25-12-11-18-7-3-1-4-8-18)29-15-13-28(14-16-29)17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H3,24,25,26,27)
InChIKeyVUBSIKZPLPXLEI-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.94
Rot. Bonds8

About 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine

6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine (PubChem CID 4921381) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
PubChem CID4921381
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
SMILESNc1nc(NCCc2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C23H27N7O2/c24-21-20(30(31)32)22(27-23(26-21)25-12-11-18-7-3-1-4-8-18)29-15-13-28(14-16-29)17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H3,24,25,26,27)
InChIKeyVUBSIKZPLPXLEI-UHFFFAOYSA-N
XLogP2.94
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine (CID 4921381) is 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine is Nc1nc(NCCc2ccccc2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
The InChIKey is VUBSIKZPLPXLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c24-21-20(30(31)32)22(27-23(26-21)25-12-11-18-7-3-1-4-8-18)29-15-13-28(14-16-29)17-19-9-5-2-6-10-19/h1-10H,11-17H2,(H3,24,25,26,27).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine?
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine has a molecular weight of 433.52 g/mol, XLogP of 2.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 4921381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).