3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide

C18H24ClN7O2 — CID 11509687

IUPAC3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H24ClN7O2/c1-28-12-8-6-11(7-9-12)5-3-2-4-10-23-18(22)26-17(27)13-15(20)25-16(21)14(19)24-13/h6-9H,2-5,10H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyFKMGPZDWUWYQLF-UHFFFAOYSA-N
MW405.89 g/mol
LogP1.76
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11509687) has the molecular formula C18H24ClN7O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11509687
Molecular FormulaC18H24ClN7O2
Molecular Weight405.89 g/mol
Exact Mass405.17
IUPAC Name3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C18H24ClN7O2/c1-28-12-8-6-11(7-9-12)5-3-2-4-10-23-18(22)26-17(27)13-15(20)25-16(21)14(19)24-13/h6-9H,2-5,10H2,1H3,(H4,20,21,25)(H3,22,23,26,27)
InChIKeyFKMGPZDWUWYQLF-UHFFFAOYSA-N
XLogP1.76
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 51.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11509687) is 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide is COc1ccc(CCCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is FKMGPZDWUWYQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN7O2/c1-28-12-8-6-11(7-9-12)5-3-2-4-10-23-18(22)26-17(27)13-15(20)25-16(21)14(19)24-13/h6-9H,2-5,10H2,1H3,(H4,20,21,25)(H3,22,23,26,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 1.76, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11509687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).