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

C16H20ClN7O — CID 11553041

IUPAC3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O/c17-12-14(19)23-13(18)11(22-12)15(25)24-16(20)21-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,18,19,23)(H3,20,21,24,25)
InChIKeyDSMWIRSXENVRQV-UHFFFAOYSA-N
MW361.84 g/mol
LogP1.36
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11553041) has the molecular formula C16H20ClN7O and a molecular weight of 361.84 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11553041
Molecular FormulaC16H20ClN7O
Molecular Weight361.84 g/mol
Exact Mass361.14
IUPAC Name3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O/c17-12-14(19)23-13(18)11(22-12)15(25)24-16(20)21-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,18,19,23)(H3,20,21,24,25)
InChIKeyDSMWIRSXENVRQV-UHFFFAOYSA-N
XLogP1.36
TPSA145.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide (CID 11553041) is 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccccc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is DSMWIRSXENVRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O/c17-12-14(19)23-13(18)11(22-12)15(25)24-16(20)21-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H4,18,19,23)(H3,20,21,24,25).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 361.84 g/mol, XLogP of 1.36, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-(4-phenylbutyl)carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11553041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).