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

C17H22ClN7O2 — CID 11604337

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C17H22ClN7O2/c1-27-11-7-5-10(6-8-11)4-2-3-9-22-17(21)25-16(26)12-14(19)24-15(20)13(18)23-12/h5-8H,2-4,9H2,1H3,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyUVGRAPSNRCDSEO-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.37
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11604337) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11604337
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C17H22ClN7O2/c1-27-11-7-5-10(6-8-11)4-2-3-9-22-17(21)25-16(26)12-14(19)24-15(20)13(18)23-12/h5-8H,2-4,9H2,1H3,(H4,19,20,24)(H3,21,22,25,26)
InChIKeyUVGRAPSNRCDSEO-UHFFFAOYSA-N
XLogP1.37
TPSA154.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.37
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'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11604337) is 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is COc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is UVGRAPSNRCDSEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-27-11-7-5-10(6-8-11)4-2-3-9-22-17(21)25-16(26)12-14(19)24-15(20)13(18)23-12/h5-8H,2-4,9H2,1H3,(H4,19,20,24)(H3,21,22,25,26).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 1.37, 7 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'-[4-(4-methoxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11604337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).