2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine

C23H37N9O — CID 140935152

IUPAC2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine
SMILES[H]/N=c1\n(CCCCCCCCN=C(N)N)ccn1CCOc1ccc(C2=NCCCN2)nc1
InChIInChI=1S/C23H37N9O/c24-22(25)29-10-5-3-1-2-4-6-13-31-14-15-32(23(31)26)16-17-33-19-8-9-20(30-18-19)21-27-11-7-12-28-21/h8-9,14-15,18,26H,1-7,10-13,16-17H2,(H,27,28)(H4,24,25,29)/b26-23+
InChIKeyCULQHSMYHKRSTA-WNAAXNPUSA-N
MW455.61 g/mol
LogP1.60
Rot. Bonds14

About 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine

2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine (PubChem CID 140935152) has the molecular formula C23H37N9O and a molecular weight of 455.61 g/mol. Its IUPAC name is 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine.

Molecular Properties

Compound Name2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine
PubChem CID140935152
Molecular FormulaC23H37N9O
Molecular Weight455.61 g/mol
Exact Mass455.31
IUPAC Name2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine
SMILES[H]/N=c1\n(CCCCCCCCN=C(N)N)ccn1CCOc1ccc(C2=NCCCN2)nc1
InChIInChI=1S/C23H37N9O/c24-22(25)29-10-5-3-1-2-4-6-13-31-14-15-32(23(31)26)16-17-33-19-8-9-20(30-18-19)21-27-11-7-12-28-21/h8-9,14-15,18,26H,1-7,10-13,16-17H2,(H,27,28)(H4,24,25,29)/b26-23+
InChIKeyCULQHSMYHKRSTA-WNAAXNPUSA-N
XLogP1.60
TPSA144.62 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.61
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine?
The IUPAC name of 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine (CID 140935152) is 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine.
What is the SMILES notation for 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine?
The canonical SMILES for 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine is [H]/N=c1\n(CCCCCCCCN=C(N)N)ccn1CCOc1ccc(C2=NCCCN2)nc1.
What is the InChIKey of 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine?
The InChIKey is CULQHSMYHKRSTA-WNAAXNPUSA-N. The full InChI is InChI=1S/C23H37N9O/c24-22(25)29-10-5-3-1-2-4-6-13-31-14-15-32(23(31)26)16-17-33-19-8-9-20(30-18-19)21-27-11-7-12-28-21/h8-9,14-15,18,26H,1-7,10-13,16-17H2,(H,27,28)(H4,24,25,29)/b26-23+.
What are the key properties of 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine?
2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine has a molecular weight of 455.61 g/mol, XLogP of 1.60, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[2-imino-3-[2-[[6-(1,4,5,6-tetrahydropyrimidin-2-yl)-3-pyridinyl]oxy]ethyl]imidazol-1-yl]octyl]guanidine is sourced from PubChem (CID 140935152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).