tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate

C21H35ClN8O3 — CID 88901678

IUPACtert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate
SMILESCCC(CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35ClN8O3/c1-7-13(30(10-11(2)3)20(32)33-21(4,5)6)8-12-9-25-19(26-12)29-18(31)14-16(23)28-17(24)15(22)27-14/h11-13H,7-10H2,1-6H3,(H4,23,24,28)(H2,25,26,29,31)
InChIKeyVDMFUIZQPJGZNL-UHFFFAOYSA-N
MW483.02 g/mol
LogP2.41
Rot. Bonds7

About tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate

tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate (PubChem CID 88901678) has the molecular formula C21H35ClN8O3 and a molecular weight of 483.02 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate
PubChem CID88901678
Molecular FormulaC21H35ClN8O3
Molecular Weight483.02 g/mol
Exact Mass482.25
IUPAC Nametert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate
SMILESCCC(CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)N(CC(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C21H35ClN8O3/c1-7-13(30(10-11(2)3)20(32)33-21(4,5)6)8-12-9-25-19(26-12)29-18(31)14-16(23)28-17(24)15(22)27-14/h11-13H,7-10H2,1-6H3,(H4,23,24,28)(H2,25,26,29,31)
InChIKeyVDMFUIZQPJGZNL-UHFFFAOYSA-N
XLogP2.41
TPSA160.85 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate?
The IUPAC name of tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate (CID 88901678) is tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate is CCC(CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1)N(CC(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate?
The InChIKey is VDMFUIZQPJGZNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35ClN8O3/c1-7-13(30(10-11(2)3)20(32)33-21(4,5)6)8-12-9-25-19(26-12)29-18(31)14-16(23)28-17(24)15(22)27-14/h11-13H,7-10H2,1-6H3,(H4,23,24,28)(H2,25,26,29,31).
What are the key properties of tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate?
tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate has a molecular weight of 483.02 g/mol, XLogP of 2.41, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butan-2-yl]-N-(2-methylpropyl)carbamate is sourced from PubChem (CID 88901678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).