propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate

C14H20ClN7O5 — CID 88783568

IUPACpropyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
SMILESCCCOC(=O)/N=C(/NC(=O)OCCC)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H20ClN7O5/c1-3-5-26-13(24)21-12(22-14(25)27-6-4-2)20-11(23)7-9(16)19-10(17)8(15)18-7/h3-6H2,1-2H3,(H4,16,17,19)(H2,20,21,22,23,24,25)
InChIKeyQVBJGMYJSRNKPM-UHFFFAOYSA-N
MW401.81 g/mol
LogP1.06
Rot. Bonds5

About propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate

propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate (PubChem CID 88783568) has the molecular formula C14H20ClN7O5 and a molecular weight of 401.81 g/mol. Its IUPAC name is propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate.

Molecular Properties

Compound Namepropyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
PubChem CID88783568
Molecular FormulaC14H20ClN7O5
Molecular Weight401.81 g/mol
Exact Mass401.12
IUPAC Namepropyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate
SMILESCCCOC(=O)/N=C(/NC(=O)OCCC)NC(=O)c1nc(Cl)c(N)nc1N
InChIInChI=1S/C14H20ClN7O5/c1-3-5-26-13(24)21-12(22-14(25)27-6-4-2)20-11(23)7-9(16)19-10(17)8(15)18-7/h3-6H2,1-2H3,(H4,16,17,19)(H2,20,21,22,23,24,25)
InChIKeyQVBJGMYJSRNKPM-UHFFFAOYSA-N
XLogP1.06
TPSA183.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.81
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[[[3-amino-6-chloro-5-(methylamino)pyrazine-2-carbonyl]amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54258938
ethyl N-[[(3-amino-6-chloro-5-piperidin-1-ylpyrazine-2-carbonyl)amino]-(ethoxycarbonylamino)methylidene]carbamate
CID 54153949
3,5-diamino-6-chloro-N-(N'-octylcarbamimidoyl)pyrazine-2-carboxamide;hydrochloride
CID 11625052
1-aminobutyl 3,5-diamino-6-chloropyrazine-2-carboxylate
CID 123418593
3,5-diamino-6-chloro-N-[N'-[2-[2-[2-(diaminomethylideneamino)ethoxy]ethoxy]ethyl]carbamimidoyl]pyrazine-2-carboxamide;dihydrochloride
CID 11540165
3,5-diamino-N-[(2R)-2-aminobutyl]-6-chloropyrazine-2-carboxamide
CID 44513113
3,5-diamino-6-chloro-N-[N'-(2-hydroxyethyl)carbamimidoyl]pyrazine-2-carboxamide;hydrobromide
CID 162336366
3,5-diamino-N-[N'-[2-[bis[2-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]ethyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24739919
3,5-diamino-6-chloropyrazine-2-carboxamide
CID 604343
3,5-diamino-N-[N'-[4-[[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butylamino]-6-(butylamino)-1,3,5-triazin-2-yl]amino]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 24737832
propyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 3090753
3,5-diamino-N-[N'-[12-(1-aminoethylideneamino)dodecyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;dihydrochloride
CID 159356412

Frequently Asked Questions

What is the IUPAC name of propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate?
The IUPAC name of propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate (CID 88783568) is propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate.
What is the SMILES notation for propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate?
The canonical SMILES for propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate is CCCOC(=O)/N=C(/NC(=O)OCCC)NC(=O)c1nc(Cl)c(N)nc1N.
What is the InChIKey of propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate?
The InChIKey is QVBJGMYJSRNKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN7O5/c1-3-5-26-13(24)21-12(22-14(25)27-6-4-2)20-11(23)7-9(16)19-10(17)8(15)18-7/h3-6H2,1-2H3,(H4,16,17,19)(H2,20,21,22,23,24,25).
What are the key properties of propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate?
propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate has a molecular weight of 401.81 g/mol, XLogP of 1.06, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (NE)-N-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-(propoxycarbonylamino)methylidene]carbamate is sourced from PubChem (CID 88783568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).