2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine

C19H26N6O3 — CID 133400967

IUPAC2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)18-21-14(13-28-4)11-17(22-18)24-9-7-23(8-10-24)16-6-5-15(12-20-16)25(26)27/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeySCGQKSQLFUBILS-UHFFFAOYSA-N
MW386.46 g/mol
LogP2.55
Rot. Bonds5

About 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine

2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine (PubChem CID 133400967) has the molecular formula C19H26N6O3 and a molecular weight of 386.46 g/mol. Its IUPAC name is 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
PubChem CID133400967
Molecular FormulaC19H26N6O3
Molecular Weight386.46 g/mol
Exact Mass386.21
IUPAC Name2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C19H26N6O3/c1-19(2,3)18-21-14(13-28-4)11-17(22-18)24-9-7-23(8-10-24)16-6-5-15(12-20-16)25(26)27/h5-6,11-12H,7-10,13H2,1-4H3
InChIKeySCGQKSQLFUBILS-UHFFFAOYSA-N
XLogP2.55
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 52.55
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 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine (CID 133400967) is 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine is COCc1cc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
The InChIKey is SCGQKSQLFUBILS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3/c1-19(2,3)18-21-14(13-28-4)11-17(22-18)24-9-7-23(8-10-24)16-6-5-15(12-20-16)25(26)27/h5-6,11-12H,7-10,13H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine?
2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine has a molecular weight of 386.46 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methoxymethyl)-6-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]pyrimidine is sourced from PubChem (CID 133400967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).