6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine

C19H22N8O3 — CID 91970515

IUPAC6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIInChI=1S/C19H22N8O3/c1-13-10-17(24-23-13)20-16-12-18(26-8-6-25(2)7-9-26)22-19(21-16)30-15-5-3-4-14(11-15)27(28)29/h3-5,10-12H,6-9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHZKIIUFULFKKEU-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.70
Rot. Bonds6

About 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine

6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine (PubChem CID 91970515) has the molecular formula C19H22N8O3 and a molecular weight of 410.44 g/mol. Its IUPAC name is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine
PubChem CID91970515
Molecular FormulaC19H22N8O3
Molecular Weight410.44 g/mol
Exact Mass410.18
IUPAC Name6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine
SMILESCc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1
InChIInChI=1S/C19H22N8O3/c1-13-10-17(24-23-13)20-16-12-18(26-8-6-25(2)7-9-26)22-19(21-16)30-15-5-3-4-14(11-15)27(28)29/h3-5,10-12H,6-9H2,1-2H3,(H2,20,21,22,23,24)
InChIKeyHZKIIUFULFKKEU-UHFFFAOYSA-N
XLogP2.70
TPSA125.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine?
The IUPAC name of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine (CID 91970515) is 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine?
The canonical SMILES for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine is Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3cccc([N+](=O)[O-])c3)n2)n[nH]1.
What is the InChIKey of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine?
The InChIKey is HZKIIUFULFKKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N8O3/c1-13-10-17(24-23-13)20-16-12-18(26-8-6-25(2)7-9-26)22-19(21-16)30-15-5-3-4-14(11-15)27(28)29/h3-5,10-12H,6-9H2,1-2H3,(H2,20,21,22,23,24).
What are the key properties of 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine?
6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine has a molecular weight of 410.44 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methylpiperazin-1-yl)-N-(5-methyl-1H-pyrazol-3-yl)-2-(3-nitrophenoxy)pyrimidin-4-amine is sourced from PubChem (CID 91970515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).