3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine

C25H32N8O4 — CID 143758307

IUPAC3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine
SMILESCN.[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCC(=C)/C=C\C(\C=N\[H])=C/CC)nc2C(=O)O)cc1
InChIInChI=1S/C24H27N7O4.CH5N/c1-3-4-15(11-25)6-5-14(2)12-28-21-18(23(32)33)31-22(19(30-21)24(34)35)29-13-16-7-9-17(10-8-16)20(26)27;1-2/h4-11,25H,2-3,12-13H2,1H3,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)(H,34,35);2H2,1H3/b6-5-,15-4+,25-11+;
InChIKeyNSYRZSGNMOFOPD-HCDYFPJCSA-N
MW508.58 g/mol
LogP2.85
Rot. Bonds13

About 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine

3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine (PubChem CID 143758307) has the molecular formula C25H32N8O4 and a molecular weight of 508.58 g/mol. Its IUPAC name is 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine.

Molecular Properties

Compound Name3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine
PubChem CID143758307
Molecular FormulaC25H32N8O4
Molecular Weight508.58 g/mol
Exact Mass508.25
IUPAC Name3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine
SMILESCN.[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCC(=C)/C=C\C(\C=N\[H])=C/CC)nc2C(=O)O)cc1
InChIInChI=1S/C24H27N7O4.CH5N/c1-3-4-15(11-25)6-5-14(2)12-28-21-18(23(32)33)31-22(19(30-21)24(34)35)29-13-16-7-9-17(10-8-16)20(26)27;1-2/h4-11,25H,2-3,12-13H2,1H3,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)(H,34,35);2H2,1H3/b6-5-,15-4+,25-11+;
InChIKeyNSYRZSGNMOFOPD-HCDYFPJCSA-N
XLogP2.85
TPSA224.18 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.58
LogP ≤ 52.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Sodium 3-(benzylamino)pyrazine-2-carboxylate
CID 168283344
Diethyl 3,6-bis(benzylamino)pyrazine-2,5-dicarboxylate
CID 15404215
3-(Benzylamino)pyrazine-2-carboxylic acid
CID 62709587
2-[(4-Fluorobenzyl)amino]pyrazine-3-carboxylic acid
CID 62711121
3,5-Diamino-6-(2-fluorophenyl)pyrazine-2-carboxylic acid
CID 68162350
3,5-Diamino-6-[4-(trifluoromethyl)phenyl]pyrazine-2-carboxylic acid
CID 140591034
5-[[4-(Formamidomethyl)phenyl]methylamino]pyrazine-2-carboxylic acid;1,1,1-trifluoroethane
CID 176715091
5-[(4-Fluorophenyl)methylamino]-6-propan-2-ylpyrazine-2-carboxylic acid
CID 177322894
3-Amino-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyrazine-2-carboxylic acid
CID 178088251
Methyl 3-amino-5-(diethylamino)-6-phenylpyrazine-2-carboxylate
CID 14042143
3-[1-(4-Fluorophenyl)ethylamino]pyrazine-2-carboxylic acid
CID 55107507
3-[(2,4-Difluorophenyl)methylamino]pyrazine-2-carboxylic acid
CID 55108025

Frequently Asked Questions

What is the IUPAC name of 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine?
The IUPAC name of 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine (CID 143758307) is 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine.
What is the SMILES notation for 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine?
The canonical SMILES for 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine is CN.[H]/N=C(\N)c1ccc(CNc2nc(C(=O)O)c(NCC(=C)/C=C\C(\C=N\[H])=C/CC)nc2C(=O)O)cc1.
What is the InChIKey of 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine?
The InChIKey is NSYRZSGNMOFOPD-HCDYFPJCSA-N. The full InChI is InChI=1S/C24H27N7O4.CH5N/c1-3-4-15(11-25)6-5-14(2)12-28-21-18(23(32)33)31-22(19(30-21)24(34)35)29-13-16-7-9-17(10-8-16)20(26)27;1-2/h4-11,25H,2-3,12-13H2,1H3,(H3,26,27)(H,28,30)(H,29,31)(H,32,33)(H,34,35);2H2,1H3/b6-5-,15-4+,25-11+;.
What are the key properties of 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine?
3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine has a molecular weight of 508.58 g/mol, XLogP of 2.85, 13 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-carbamimidoylphenyl)methylamino]-6-[[(3Z,5E)-5-methanimidoyl-2-methylideneocta-3,5-dienyl]amino]pyrazine-2,5-dicarboxylic acid;methanamine is sourced from PubChem (CID 143758307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).