6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

C15H17ClN6O2 — CID 70687431

IUPAC6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17ClN6O2/c1-10-2-3-11(16)8-12(10)20-4-6-21(7-5-20)15-13(22(23)24)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H2,17,18,19)
InChIKeyXIORQIJOQGAMAR-UHFFFAOYSA-N
MW348.79 g/mol
LogP2.26
Rot. Bonds3

About 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine

6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (PubChem CID 70687431) has the molecular formula C15H17ClN6O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
PubChem CID70687431
Molecular FormulaC15H17ClN6O2
Molecular Weight348.79 g/mol
Exact Mass348.11
IUPAC Name6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
SMILESCc1ccc(Cl)cc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17ClN6O2/c1-10-2-3-11(16)8-12(10)20-4-6-21(7-5-20)15-13(22(23)24)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H2,17,18,19)
InChIKeyXIORQIJOQGAMAR-UHFFFAOYSA-N
XLogP2.26
TPSA101.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 52.26
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 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine (CID 70687431) is 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is Cc1ccc(Cl)cc1N1CCN(c2ncnc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
The InChIKey is XIORQIJOQGAMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN6O2/c1-10-2-3-11(16)8-12(10)20-4-6-21(7-5-20)15-13(22(23)24)14(17)18-9-19-15/h2-3,8-9H,4-7H2,1H3,(H2,17,18,19).
What are the key properties of 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine?
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine has a molecular weight of 348.79 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 70687431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).