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

C16H20ClN7O2 — CID 11574400

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1O)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O2/c17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-4-3-6-9-5-1-2-7-10(9)25/h1-2,5,7,25H,3-4,6,8H2,(H4,18,19,23)(H3,20,21,24,26)
InChIKeyDYHBHAJCZQWTBS-UHFFFAOYSA-N
MW377.84 g/mol
LogP1.07
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11574400) has the molecular formula C16H20ClN7O2 and a molecular weight of 377.84 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11574400
Molecular FormulaC16H20ClN7O2
Molecular Weight377.84 g/mol
Exact Mass377.14
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccccc1O)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O2/c17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-4-3-6-9-5-1-2-7-10(9)25/h1-2,5,7,25H,3-4,6,8H2,(H4,18,19,23)(H3,20,21,24,26)
InChIKeyDYHBHAJCZQWTBS-UHFFFAOYSA-N
XLogP1.07
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.84
LogP ≤ 51.07
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11574400) is 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccccc1O)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is DYHBHAJCZQWTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O2/c17-12-14(19)23-13(18)11(22-12)15(26)24-16(20)21-8-4-3-6-9-5-1-2-7-10(9)25/h1-2,5,7,25H,3-4,6,8H2,(H4,18,19,23)(H3,20,21,24,26).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 377.84 g/mol, XLogP of 1.07, 6 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-(2-hydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11574400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).