6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine

C21H29N7O2 — CID 4302431

IUPAC6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCCC2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N7O2/c22-19-18(28(29)30)20(25-21(24-19)23-17-9-5-2-6-10-17)27-13-11-26(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H3,22,23,24,25)
InChIKeyYDKHMWLTXFEPEH-UHFFFAOYSA-N
MW411.51 g/mol
LogP3.03
Rot. Bonds6

About 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine

6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine (PubChem CID 4302431) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
PubChem CID4302431
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
SMILESNc1nc(NC2CCCCC2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-]
InChIInChI=1S/C21H29N7O2/c22-19-18(28(29)30)20(25-21(24-19)23-17-9-5-2-6-10-17)27-13-11-26(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H3,22,23,24,25)
InChIKeyYDKHMWLTXFEPEH-UHFFFAOYSA-N
XLogP3.03
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.03
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)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine (CID 4302431) is 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine is Nc1nc(NC2CCCCC2)nc(N2CCN(Cc3ccccc3)CC2)c1[N+](=O)[O-].
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is YDKHMWLTXFEPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c22-19-18(28(29)30)20(25-21(24-19)23-17-9-5-2-6-10-17)27-13-11-26(12-14-27)15-16-7-3-1-4-8-16/h1,3-4,7-8,17H,2,5-6,9-15H2,(H3,22,23,24,25).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine?
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 411.51 g/mol, XLogP of 3.03, 6 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)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4302431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).