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

C16H20ClN7O3 — CID 11603568

IUPAC3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(COCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C16H20ClN7O3/c1-26-10-4-2-9(3-5-10)8-27-7-6-21-16(20)24-15(25)11-13(18)23-14(19)12(17)22-11/h2-5H,6-8H2,1H3,(H4,18,19,23)(H3,20,21,24,25)
InChIKeyXSRGEJYIBDQBJD-UHFFFAOYSA-N
MW393.84 g/mol
LogP0.56
Rot. Bonds7

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

3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 11603568) 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'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID11603568
Molecular FormulaC16H20ClN7O3
Molecular Weight393.84 g/mol
Exact Mass393.13
IUPAC Name3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCOc1ccc(COCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1
InChIInChI=1S/C16H20ClN7O3/c1-26-10-4-2-9(3-5-10)8-27-7-6-21-16(20)24-15(25)11-13(18)23-14(19)12(17)22-11/h2-5H,6-8H2,1H3,(H4,18,19,23)(H3,20,21,24,25)
InChIKeyXSRGEJYIBDQBJD-UHFFFAOYSA-N
XLogP0.56
TPSA163.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 50.56
H-Bond Donors ≤ 54
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'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide (CID 11603568) is 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide is COc1ccc(COCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is XSRGEJYIBDQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN7O3/c1-26-10-4-2-9(3-5-10)8-27-7-6-21-16(20)24-15(25)11-13(18)23-14(19)12(17)22-11/h2-5H,6-8H2,1H3,(H4,18,19,23)(H3,20,21,24,25).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 393.84 g/mol, XLogP of 0.56, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[2-[(4-methoxyphenyl)methoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 11603568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).