benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate

C19H23ClN8O3 — CID 74942451

IUPACbenzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCNC(=O)OCc3ccccc3)N2)nc1Cl
InChIInChI=1S/C19H23ClN8O3/c20-14-16(22)27-15(21)13(26-14)17(29)28-18-24-9-12(25-18)7-4-8-23-19(30)31-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,23,30)(H4,21,22,27)(H2,24,25,28,29)
InChIKeyNRTDYXNIWYNPQE-UHFFFAOYSA-N
MW446.90 g/mol
LogP1.06
Rot. Bonds7

About benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate

benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate (PubChem CID 74942451) has the molecular formula C19H23ClN8O3 and a molecular weight of 446.90 g/mol. Its IUPAC name is benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate
PubChem CID74942451
Molecular FormulaC19H23ClN8O3
Molecular Weight446.90 g/mol
Exact Mass446.16
IUPAC Namebenzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate
SMILESNc1nc(N)c(C(=O)NC2=NCC(CCCNC(=O)OCc3ccccc3)N2)nc1Cl
InChIInChI=1S/C19H23ClN8O3/c20-14-16(22)27-15(21)13(26-14)17(29)28-18-24-9-12(25-18)7-4-8-23-19(30)31-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,23,30)(H4,21,22,27)(H2,24,25,28,29)
InChIKeyNRTDYXNIWYNPQE-UHFFFAOYSA-N
XLogP1.06
TPSA169.64 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.90
LogP ≤ 51.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate?
The IUPAC name of benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate (CID 74942451) is benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate is Nc1nc(N)c(C(=O)NC2=NCC(CCCNC(=O)OCc3ccccc3)N2)nc1Cl.
What is the InChIKey of benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate?
The InChIKey is NRTDYXNIWYNPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN8O3/c20-14-16(22)27-15(21)13(26-14)17(29)28-18-24-9-12(25-18)7-4-8-23-19(30)31-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,23,30)(H4,21,22,27)(H2,24,25,28,29).
What are the key properties of benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate?
benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate has a molecular weight of 446.90 g/mol, XLogP of 1.06, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]propyl]carbamate is sourced from PubChem (CID 74942451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).