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

C17H22ClN7O2 — CID 10237531

IUPAC3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O2/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-8-2-1-3-10-4-6-11(9-26)7-5-10/h4-7,26H,1-3,8-9H2,(H4,19,20,24)(H3,21,22,25,27)
InChIKeyUMMUTUNDKHFNFP-UHFFFAOYSA-N
MW391.86 g/mol
LogP0.85
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 10237531) 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-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID10237531
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C17H22ClN7O2/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-8-2-1-3-10-4-6-11(9-26)7-5-10/h4-7,26H,1-3,8-9H2,(H4,19,20,24)(H3,21,22,25,27)
InChIKeyUMMUTUNDKHFNFP-UHFFFAOYSA-N
XLogP0.85
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 50.85
H-Bond Donors ≤ 55
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'}

Analyze 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 10237531) is 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(CO)cc1)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is UMMUTUNDKHFNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c18-13-15(20)24-14(19)12(23-13)16(27)25-17(21)22-8-2-1-3-10-4-6-11(9-26)7-5-10/h4-7,26H,1-3,8-9H2,(H4,19,20,24)(H3,21,22,25,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-[4-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 0.85, 7 rotatable bonds, 5 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-(hydroxymethyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10237531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).