3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

C18H22ClN7O2 — CID 59334226

IUPAC3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCCc3ccc(O)cc3)N2)nc1Cl
InChIInChI=1S/C18H22ClN7O2/c19-14-16(21)25-15(20)13(24-14)17(28)26-18-22-9-11(23-18)4-2-1-3-10-5-7-12(27)8-6-10/h5-8,11,27H,1-4,9H2,(H4,20,21,25)(H2,22,23,26,28)
InChIKeyFONGSRVKLFAZCC-UHFFFAOYSA-N
MW403.87 g/mol
LogP1.47
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (PubChem CID 59334226) has the molecular formula C18H22ClN7O2 and a molecular weight of 403.87 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
PubChem CID59334226
Molecular FormulaC18H22ClN7O2
Molecular Weight403.87 g/mol
Exact Mass403.15
IUPAC Name3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCCc3ccc(O)cc3)N2)nc1Cl
InChIInChI=1S/C18H22ClN7O2/c19-14-16(21)25-15(20)13(24-14)17(28)26-18-22-9-11(23-18)4-2-1-3-10-5-7-12(27)8-6-10/h5-8,11,27H,1-4,9H2,(H4,20,21,25)(H2,22,23,26,28)
InChIKeyFONGSRVKLFAZCC-UHFFFAOYSA-N
XLogP1.47
TPSA151.54 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.87
LogP ≤ 51.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (CID 59334226) is 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is Nc1nc(N)c(C(=O)NC2=NCC(CCCCc3ccc(O)cc3)N2)nc1Cl.
What is the InChIKey of 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is FONGSRVKLFAZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN7O2/c19-14-16(21)25-15(20)13(24-14)17(28)26-18-22-9-11(23-18)4-2-1-3-10-5-7-12(27)8-6-10/h5-8,11,27H,1-4,9H2,(H4,20,21,25)(H2,22,23,26,28).
What are the key properties of 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 403.87 g/mol, XLogP of 1.47, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 59334226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).