2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

C16H20ClN7O2 — CID 3292310

IUPAC2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyAVHVYDSJZLITEI-UHFFFAOYSA-N
MW377.84 g/mol
LogP2.51
Rot. Bonds5

About 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 3292310) has the molecular formula C16H20ClN7O2 and a molecular weight of 377.84 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID3292310
Molecular FormulaC16H20ClN7O2
Molecular Weight377.84 g/mol
Exact Mass377.14
IUPAC Name2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN1CCN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20ClN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21)
InChIKeyAVHVYDSJZLITEI-UHFFFAOYSA-N
XLogP2.51
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 52.51
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 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 3292310) is 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CCN1CCN(c2nc(Nc3ccc(Cl)cc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is AVHVYDSJZLITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O2/c1-2-22-7-9-23(10-8-22)15-13(24(25)26)14(18)20-16(21-15)19-12-5-3-11(17)4-6-12/h3-6H,2,7-10H2,1H3,(H3,18,19,20,21).
What are the key properties of 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 377.84 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-6-(4-ethylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 3292310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).