4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine

C17H22N6O3 — CID 133329528

IUPAC4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
SMILESCCOc1cc(C)nc(N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)n1
InChIInChI=1S/C17H22N6O3/c1-4-26-16-10-13(3)19-17(20-16)22-7-5-21(6-8-22)15-9-12(2)14(11-18-15)23(24)25/h9-11H,4-8H2,1-3H3
InChIKeySSIGTGBOVJJPHT-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.12
Rot. Bonds5

About 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine

4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine (PubChem CID 133329528) has the molecular formula C17H22N6O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
PubChem CID133329528
Molecular FormulaC17H22N6O3
Molecular Weight358.40 g/mol
Exact Mass358.18
IUPAC Name4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
SMILESCCOc1cc(C)nc(N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)n1
InChIInChI=1S/C17H22N6O3/c1-4-26-16-10-13(3)19-17(20-16)22-7-5-21(6-8-22)15-9-12(2)14(11-18-15)23(24)25/h9-11H,4-8H2,1-3H3
InChIKeySSIGTGBOVJJPHT-UHFFFAOYSA-N
XLogP2.12
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.12
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-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine (CID 133329528) is 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine is CCOc1cc(C)nc(N2CCN(c3cc(C)c([N+](=O)[O-])cn3)CC2)n1.
What is the InChIKey of 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The InChIKey is SSIGTGBOVJJPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O3/c1-4-26-16-10-13(3)19-17(20-16)22-7-5-21(6-8-22)15-9-12(2)14(11-18-15)23(24)25/h9-11H,4-8H2,1-3H3.
What are the key properties of 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine has a molecular weight of 358.40 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-6-methyl-2-[4-(4-methyl-5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133329528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).