4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine

C19H21N7O2 — CID 7424274

IUPAC4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C19H21N7O2/c1-15-11-18(22-19(21-15)25-14-17(12-20-25)26(27)28)24-9-7-23(8-10-24)13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyMKANCPMWUSZEFQ-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.20
Rot. Bonds5

About 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine

4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine (PubChem CID 7424274) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
PubChem CID7424274
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC Name4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine
SMILESCc1cc(N2CCN(Cc3ccccc3)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1
InChIInChI=1S/C19H21N7O2/c1-15-11-18(22-19(21-15)25-14-17(12-20-25)26(27)28)24-9-7-23(8-10-24)13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3
InChIKeyMKANCPMWUSZEFQ-UHFFFAOYSA-N
XLogP2.20
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.20
H-Bond Donors ≤ 50
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 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine (CID 7424274) is 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine is Cc1cc(N2CCN(Cc3ccccc3)CC2)nc(-n2cc([N+](=O)[O-])cn2)n1.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
The InChIKey is MKANCPMWUSZEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-15-11-18(22-19(21-15)25-14-17(12-20-25)26(27)28)24-9-7-23(8-10-24)13-16-5-3-2-4-6-16/h2-6,11-12,14H,7-10,13H2,1H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine?
4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine has a molecular weight of 379.42 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-6-methyl-2-(4-nitropyrazol-1-yl)pyrimidine is sourced from PubChem (CID 7424274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).