3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide

C21H33ClN10O2 — CID 154118097

IUPAC3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCCCCCCCCCC(=O)Nc1ncc[nH]1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H33ClN10O2/c22-16-18(24)31-17(23)15(30-16)19(34)32(20(25)26)13-9-7-5-3-1-2-4-6-8-10-14(33)29-21-27-11-12-28-21/h11-12H,1-10,13H2,(H3,25,26)(H4,23,24,31)(H2,27,28,29,33)
InChIKeyOLUOCCCVWPHIIK-UHFFFAOYSA-N
MW493.02 g/mol
LogP2.89
Rot. Bonds14

About 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide

3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide (PubChem CID 154118097) has the molecular formula C21H33ClN10O2 and a molecular weight of 493.02 g/mol. Its IUPAC name is 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide
PubChem CID154118097
Molecular FormulaC21H33ClN10O2
Molecular Weight493.02 g/mol
Exact Mass492.25
IUPAC Name3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide
SMILES[H]/N=C(\N)N(CCCCCCCCCCCC(=O)Nc1ncc[nH]1)C(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C21H33ClN10O2/c22-16-18(24)31-17(23)15(30-16)19(34)32(20(25)26)13-9-7-5-3-1-2-4-6-8-10-14(33)29-21-27-11-12-28-21/h11-12H,1-10,13H2,(H3,25,26)(H4,23,24,31)(H2,27,28,29,33)
InChIKeyOLUOCCCVWPHIIK-UHFFFAOYSA-N
XLogP2.89
TPSA205.78 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.02
LogP ≤ 52.89
H-Bond Donors ≤ 56
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 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide (CID 154118097) is 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide is [H]/N=C(\N)N(CCCCCCCCCCCC(=O)Nc1ncc[nH]1)C(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide?
The InChIKey is OLUOCCCVWPHIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33ClN10O2/c22-16-18(24)31-17(23)15(30-16)19(34)32(20(25)26)13-9-7-5-3-1-2-4-6-8-10-14(33)29-21-27-11-12-28-21/h11-12H,1-10,13H2,(H3,25,26)(H4,23,24,31)(H2,27,28,29,33).
What are the key properties of 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide?
3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide has a molecular weight of 493.02 g/mol, XLogP of 2.89, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-carbamimidoyl-6-chloro-N-[12-(1H-imidazol-2-ylamino)-12-oxododecyl]pyrazine-2-carboxamide is sourced from PubChem (CID 154118097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).