3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol

C18H35N7O3 — CID 143018101

IUPAC3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol
SMILESCC/N=C(\N)NC(=O)c1nc(C)c(N)nc1N.CCCCCCOCC(C)O
InChIInChI=1S/C9H15N7O.C9H20O2/c1-3-13-9(12)16-8(17)5-7(11)15-6(10)4(2)14-5;1-3-4-5-6-7-11-8-9(2)10/h3H2,1-2H3,(H4,10,11,15)(H3,12,13,16,17);9-10H,3-8H2,1-2H3
InChIKeyMKUQBTRWQMFYGS-UHFFFAOYSA-N
MW397.52 g/mol
LogP0.98
Rot. Bonds9

About 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol

3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol (PubChem CID 143018101) has the molecular formula C18H35N7O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol.

Molecular Properties

Compound Name3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol
PubChem CID143018101
Molecular FormulaC18H35N7O3
Molecular Weight397.52 g/mol
Exact Mass397.28
IUPAC Name3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol
SMILESCC/N=C(\N)NC(=O)c1nc(C)c(N)nc1N.CCCCCCOCC(C)O
InChIInChI=1S/C9H15N7O.C9H20O2/c1-3-13-9(12)16-8(17)5-7(11)15-6(10)4(2)14-5;1-3-4-5-6-7-11-8-9(2)10/h3H2,1-2H3,(H4,10,11,15)(H3,12,13,16,17);9-10H,3-8H2,1-2H3
InChIKeyMKUQBTRWQMFYGS-UHFFFAOYSA-N
XLogP0.98
TPSA174.76 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 50.98
H-Bond Donors ≤ 55
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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Related Compounds

3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
(2S)-1-octoxypropan-2-ol
CID 55250295
1-tridecoxypropan-2-ol
CID 19798268
1-butoxypropan-2-ol;1-hexoxypropan-2-ol
CID 158093750
3,5-diamino-N-[N'-[8-[2-(dimethylamino)ethoxy]-4,4,6,6-tetramethyloctyl]carbamimidoyl]-6-methylpyrazine-2-carboxamide
CID 143018114
1-[1-(1-heptoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 90302179
3,5-diamino-6-methyl-N-[N'-[2-methyl-4-[4-[2-[4-(methylamino)butylamino]-2-oxoethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 143639886
(2S)-1-butoxypropan-2-ol
CID 54289557
1-(1-hexoxypropan-2-yloxy)propan-2-ol
CID 22182175
3,5-diamino-6-methyl-N-[N'-(6,6,8,8-tetramethylnonyl)carbamimidoyl]pyrazine-2-carboxamide;2-methoxy-N,N-bis[(2-methyl-1,3-dioxan-4-yl)methyl]ethanamine
CID 143018106
1-butoxypropan-2-ol;propanoic acid
CID 87504807
3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
CID 11540165

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol?
The IUPAC name of 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol (CID 143018101) is 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol.
What is the SMILES notation for 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol?
The canonical SMILES for 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol is CC/N=C(\N)NC(=O)c1nc(C)c(N)nc1N.CCCCCCOCC(C)O.
What is the InChIKey of 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol?
The InChIKey is MKUQBTRWQMFYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N7O.C9H20O2/c1-3-13-9(12)16-8(17)5-7(11)15-6(10)4(2)14-5;1-3-4-5-6-7-11-8-9(2)10/h3H2,1-2H3,(H4,10,11,15)(H3,12,13,16,17);9-10H,3-8H2,1-2H3.
What are the key properties of 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol?
3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol has a molecular weight of 397.52 g/mol, XLogP of 0.98, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-N-(N'-ethylcarbamimidoyl)-6-methylpyrazine-2-carboxamide;1-hexoxypropan-2-ol is sourced from PubChem (CID 143018101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).