3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

C17H20N6O3 — CID 143758312

IUPAC3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCC/C=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1
InChIInChI=1S/C17H20N6O3/c1-2-3-11(18)10-6-4-9(5-7-10)8-21-16(24)12-14(19)23-13(17(25)26)15(20)22-12/h3-7H,2,8,18H2,1H3,(H2,19,23)(H2,20,22)(H,21,24)(H,25,26)/b11-3-
InChIKeyMABNWHICQHIADR-JYOAFUTRSA-N
MW356.39 g/mol
LogP0.98
Rot. Bonds6

About 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid

3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (PubChem CID 143758312) has the molecular formula C17H20N6O3 and a molecular weight of 356.39 g/mol. Its IUPAC name is 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.

Molecular Properties

Compound Name3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
PubChem CID143758312
Molecular FormulaC17H20N6O3
Molecular Weight356.39 g/mol
Exact Mass356.16
IUPAC Name3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid
SMILESCC/C=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1
InChIInChI=1S/C17H20N6O3/c1-2-3-11(18)10-6-4-9(5-7-10)8-21-16(24)12-14(19)23-13(17(25)26)15(20)22-12/h3-7H,2,8,18H2,1H3,(H2,19,23)(H2,20,22)(H,21,24)(H,25,26)/b11-3-
InChIKeyMABNWHICQHIADR-JYOAFUTRSA-N
XLogP0.98
TPSA170.24 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 50.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

3-amino-N-benzyl-6-chloro-5-[methyl(2-methylpropyl)amino]pyrazine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 45254769
3-(Benzylamino)pyrazine-2-carboxylic acid
CID 62709587
3,5-Diamino-6-(2-fluorophenyl)pyrazine-2-carboxylic acid
CID 68162350
3-Amino-5-(3,4-difluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69102961
3-Amino-5-(4-fluorophenyl)-6-(1-isopropyl-6-oxo-1,6-dihydro-3-pyridyl)-2-pyrazinecarboxylic acid
CID 69103219
3-Amino-5-(3,5-difluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69103314
3-Amino-5-(3-fluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69103327
3-Amino-5-(2,5-difluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69103621
3-Amino-5-(4-fluorophenyl)-6-(1-methyl-6-oxo-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69104126
3-Amino-5-(2,4-difluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69104172
3-Amino-5-(2-fluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69104360
3-Amino-5-(2,3-difluorophenyl)-6-(6-oxo-1-propan-2-yl-3-pyridinyl)pyrazine-2-carboxylic acid
CID 69104366

Frequently Asked Questions

What is the IUPAC name of 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The IUPAC name of 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid (CID 143758312) is 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid.
What is the SMILES notation for 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The canonical SMILES for 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is CC/C=C(\N)c1ccc(CNC(=O)c2nc(N)c(C(=O)O)nc2N)cc1.
What is the InChIKey of 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
The InChIKey is MABNWHICQHIADR-JYOAFUTRSA-N. The full InChI is InChI=1S/C17H20N6O3/c1-2-3-11(18)10-6-4-9(5-7-10)8-21-16(24)12-14(19)23-13(17(25)26)15(20)22-12/h3-7H,2,8,18H2,1H3,(H2,19,23)(H2,20,22)(H,21,24)(H,25,26)/b11-3-.
What are the key properties of 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid?
3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid has a molecular weight of 356.39 g/mol, XLogP of 0.98, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-diamino-5-[[4-[(Z)-1-aminobut-1-enyl]phenyl]methylcarbamoyl]pyrazine-2-carboxylic acid is sourced from PubChem (CID 143758312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).