3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

C21H28ClN7O2 — CID 74942409

IUPAC3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESCC(C)(CCOCc1ccccc1)CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1
InChIInChI=1S/C21H28ClN7O2/c1-21(2,8-9-31-12-13-6-4-3-5-7-13)10-14-11-25-20(26-14)29-19(30)15-17(23)28-18(24)16(22)27-15/h3-7,14H,8-12H2,1-2H3,(H4,23,24,28)(H2,25,26,29,30)
InChIKeyMQGPRLJEFTXQDH-UHFFFAOYSA-N
MW445.96 g/mol
LogP2.38
Rot. Bonds8

About 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (PubChem CID 74942409) has the molecular formula C21H28ClN7O2 and a molecular weight of 445.96 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
PubChem CID74942409
Molecular FormulaC21H28ClN7O2
Molecular Weight445.96 g/mol
Exact Mass445.20
IUPAC Name3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
SMILESCC(C)(CCOCc1ccccc1)CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1
InChIInChI=1S/C21H28ClN7O2/c1-21(2,8-9-31-12-13-6-4-3-5-7-13)10-14-11-25-20(26-14)29-19(30)15-17(23)28-18(24)16(22)27-15/h3-7,14H,8-12H2,1-2H3,(H4,23,24,28)(H2,25,26,29,30)
InChIKeyMQGPRLJEFTXQDH-UHFFFAOYSA-N
XLogP2.38
TPSA140.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.96
LogP ≤ 52.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3,5-diamino-6-chloro-N-[(5S)-5-[(E)-2-methyl-4-phenylmethoxybut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 88964526
benzyl N-[4-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]butyl]carbamate
CID 59334222
3,5-diamino-6-chloro-N-[5-[4-(4-hydroxyphenyl)butyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 59334226
3,5-diamino-6-chloro-N-[(5S)-5-[(E)-4-[4-[(2S)-2,3-dihydroxypropoxy]phenyl]-2-methylbut-1-enyl]-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide
CID 88964614
3,5-diamino-N-[N'-[(3R)-1-benzyl-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 90073426
(2R)-2-amino-3,3-dimethyl-N-(3-phenylmethoxypropyl)butanamide
CID 103929639
3,5-diamino-N-[N'-[2-[[3,5-bis(phenylmethoxy)benzoyl]amino]ethyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 23628131
3,5-diamino-6-chloro-N-[(3-ethyl-1-methyl-5-phenylmethoxybenzimidazol-1-ium-2-yl)methyl]pyrazine-2-carboxamide iodide
CID 53258606
N,2,2-trimethyl-4-phenylmethoxybutan-1-amine;hydrochloride
CID 122240236
3,5-diamino-6-chloro-N-[N'-[(3S)-1-[2-[methyl(2-phenylethyl)amino]-2-oxoethyl]-1-azoniabicyclo[2.2.2]octan-3-yl]carbamimidoyl]pyrazine-2-carboxamide chloride
CID 73438248
cis-(1S,2R)-2-[(2S)-1-hydroxy-2-methyl-4-phenylmethoxybutan-2-yl]-N-methoxy-N-methylcyclopropane-1-carboxamide
CID 71573630
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide (CID 74942409) is 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is CC(C)(CCOCc1ccccc1)CC1CN=C(NC(=O)c2nc(Cl)c(N)nc2N)N1.
What is the InChIKey of 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
The InChIKey is MQGPRLJEFTXQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN7O2/c1-21(2,8-9-31-12-13-6-4-3-5-7-13)10-14-11-25-20(26-14)29-19(30)15-17(23)28-18(24)16(22)27-15/h3-7,14H,8-12H2,1-2H3,(H4,23,24,28)(H2,25,26,29,30).
What are the key properties of 3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide has a molecular weight of 445.96 g/mol, XLogP of 2.38, 8 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-[5-(2,2-dimethyl-4-phenylmethoxybutyl)-4,5-dihydro-1H-imidazol-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 74942409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).