CID 161419574

C26H58BN8 — CID 161419574

IUPAC—
SMILESC.C1CNCCN1.CC.CC.CC.CC.Cc1ncccn1.[B].[H][2H].c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C8H12N4.C5H6N2.C4H10N2.4C2H6.CH4.B.H2/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-5-6-3-2-4-7-5;1-2-6-4-3-5-1;4*1-2;;;/h1-3,9H,4-7H2;2-4H,1H3;5-6H,1-4H2;4*1-2H3;1H4;;1H/i;;;;;;;;;1+1
InChIKeyOSPWHRDRFCNQLM-AOZJVWGDSA-N
MW494.62 g/mol
LogP4.46
Rot. Bonds1

About CID 161419574

CID 161419574 (PubChem CID 161419574) has the molecular formula C26H58BN8 and a molecular weight of 494.62 g/mol.

Molecular Properties

Compound NameCID 161419574
PubChem CID161419574
Molecular FormulaC26H58BN8
Molecular Weight494.62 g/mol
Exact Mass494.49
IUPAC Name—
SMILESC.C1CNCCN1.CC.CC.CC.CC.Cc1ncccn1.[B].[H][2H].c1cnc(N2CCNCC2)nc1
InChIInChI=1S/C8H12N4.C5H6N2.C4H10N2.4C2H6.CH4.B.H2/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-5-6-3-2-4-7-5;1-2-6-4-3-5-1;4*1-2;;;/h1-3,9H,4-7H2;2-4H,1H3;5-6H,1-4H2;4*1-2H3;1H4;;1H/i;;;;;;;;;1+1
InChIKeyOSPWHRDRFCNQLM-AOZJVWGDSA-N
XLogP4.46
TPSA90.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

butane;2-piperazin-1-ylpyrimidine
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5-bromo-2-piperazin-1-ylpyrimidine;ethane
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ethane;2-methyl-4-piperazin-1-ylpyrimidine
CID 144746590
1-(3-methyl-2-pyridinyl)piperazine
CID 2760057
5-methyl-2-piperazin-1-ylpyrimidine;2-methylpropane
CID 145233053
ethane;2-(4-methylpiperazin-1-yl)pyrimidine
CID 143004762
2-piperazin-1-yl-1,3,5-triazine
CID 2760673
1-(2-methyl-3-pyridinyl)piperazine;dihydrochloride
CID 70057644
2,4-di(piperazin-1-yl)pyrimidine
CID 6610945
2-piperazin-1-yl-5-propan-2-ylpyrimidine
CID 103278323

Frequently Asked Questions

What is the IUPAC name of CID 161419574?
The IUPAC name of CID 161419574 (CID 161419574) is not available.
What is the SMILES notation for CID 161419574?
The canonical SMILES for CID 161419574 is C.C1CNCCN1.CC.CC.CC.CC.Cc1ncccn1.[B].[H][2H].c1cnc(N2CCNCC2)nc1.
What is the InChIKey of CID 161419574?
The InChIKey is OSPWHRDRFCNQLM-AOZJVWGDSA-N. The full InChI is InChI=1S/C8H12N4.C5H6N2.C4H10N2.4C2H6.CH4.B.H2/c1-2-10-8(11-3-1)12-6-4-9-5-7-12;1-5-6-3-2-4-7-5;1-2-6-4-3-5-1;4*1-2;;;/h1-3,9H,4-7H2;2-4H,1H3;5-6H,1-4H2;4*1-2H3;1H4;;1H/i;;;;;;;;;1+1.
What are the key properties of CID 161419574?
CID 161419574 has a molecular weight of 494.62 g/mol, XLogP of 4.46, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161419574 is sourced from PubChem (CID 161419574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).