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

C16H20ClN7O3 — CID 10385924

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(O)cc1O)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O3/c17-12-14(19)23-13(18)11(22-12)15(27)24-16(20)21-6-2-1-3-8-4-5-9(25)7-10(8)26/h4-5,7,25-26H,1-3,6H2,(H4,18,19,23)(H3,20,21,24,27)
InChIKeyPBLGVLWEJGNELV-UHFFFAOYSA-N
MW393.84 g/mol
LogP0.77
Rot. Bonds6

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

3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 10385924) has the molecular formula C16H20ClN7O3 and a molecular weight of 393.84 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID10385924
Molecular FormulaC16H20ClN7O3
Molecular Weight393.84 g/mol
Exact Mass393.13
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESN/C(=N\CCCCc1ccc(O)cc1O)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C16H20ClN7O3/c17-12-14(19)23-13(18)11(22-12)15(27)24-16(20)21-6-2-1-3-8-4-5-9(25)7-10(8)26/h4-5,7,25-26H,1-3,6H2,(H4,18,19,23)(H3,20,21,24,27)
InChIKeyPBLGVLWEJGNELV-UHFFFAOYSA-N
XLogP0.77
TPSA185.76 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.84
LogP ≤ 50.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 10385924) is 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\CCCCc1ccc(O)cc1O)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is PBLGVLWEJGNELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O3/c17-12-14(19)23-13(18)11(22-12)15(27)24-16(20)21-6-2-1-3-8-4-5-9(25)7-10(8)26/h4-5,7,25-26H,1-3,6H2,(H4,18,19,23)(H3,20,21,24,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 393.84 g/mol, XLogP of 0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-(2,4-dihydroxyphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 10385924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).