3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide

C17H22ClN7O2 — CID 20760146

IUPAC3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1O
InChIInChI=1S/C17H22ClN7O2/c1-9-5-6-10(8-11(9)26)4-2-3-7-22-17(21)25-16(27)12-14(19)24-15(20)13(18)23-12/h5-6,8,26H,2-4,7H2,1H3,(H4,19,20,24)(H3,21,22,25,27)
InChIKeyCPNBDCVIPGWTOB-UHFFFAOYSA-N
MW391.86 g/mol
LogP1.38
Rot. Bonds6

About 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 20760146) has the molecular formula C17H22ClN7O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
PubChem CID20760146
Molecular FormulaC17H22ClN7O2
Molecular Weight391.86 g/mol
Exact Mass391.15
IUPAC Name3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
SMILESCc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1O
InChIInChI=1S/C17H22ClN7O2/c1-9-5-6-10(8-11(9)26)4-2-3-7-22-17(21)25-16(27)12-14(19)24-15(20)13(18)23-12/h5-6,8,26H,2-4,7H2,1H3,(H4,19,20,24)(H3,21,22,25,27)
InChIKeyCPNBDCVIPGWTOB-UHFFFAOYSA-N
XLogP1.38
TPSA165.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 51.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-N-[N'-[4-(4-aminophenyl)butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide;hydrochloride
CID 11690136
3,5-diamino-N-[N'-[4-[6-(3-amino-3-oxopropyl)naphthalen-2-yl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 131971073
3,5-diamino-N-[N'-[4-[4-[(1-aminoethylideneamino)methyl]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 59750581
3,5-diamino-6-chloro-N-[N'-[4-(4-methylsulfonylcarbonylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 130433494
3,5-diamino-6-chloro-N-[N'-[5-(4-methoxyphenyl)pentyl]carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11690777
3,5-diamino-6-chloro-N-[N'-(8-phenyloctyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11719430
3-[6-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]naphthalen-2-yl]oxypropylcarbamic acid
CID 87145424
3,5-diamino-N-[N'-[4-[4-[(2-amino-2-oxoethyl)amino]phenyl]butyl]carbamimidoyl]-6-chloropyrazine-2-carboxamide
CID 11590131
3,5-diamino-6-chloro-N-[N'-[4-[4-[3-[methyl(3-phenylpropyl)amino]propyl]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 118148639
3,5-diamino-6-chloro-N-[N'-[4-[4-(2-oxopropylsulfanyl)phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 59750587
3,5-diamino-6-chloro-N-[N'-[4-[4-[2-(2-methoxyethylamino)ethoxy]phenyl]butyl]carbamimidoyl]pyrazine-2-carboxamide
CID 142276304
3,5-diamino-6-chloro-N-[N'-(3-phenylpropyl)carbamimidoyl]pyrazine-2-carboxamide;hydrochloride
CID 11646674

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide (CID 20760146) is 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is Cc1ccc(CCCC/N=C(\N)NC(=O)c2nc(Cl)c(N)nc2N)cc1O.
What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
The InChIKey is CPNBDCVIPGWTOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN7O2/c1-9-5-6-10(8-11(9)26)4-2-3-7-22-17(21)25-16(27)12-14(19)24-15(20)13(18)23-12/h5-6,8,26H,2-4,7H2,1H3,(H4,19,20,24)(H3,21,22,25,27).
What are the key properties of 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide?
3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 391.86 g/mol, XLogP of 1.38, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-6-chloro-N-[N'-[4-(3-hydroxy-4-methylphenyl)butyl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 20760146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).