2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid

C12H20N4O3 — CID 18717725

IUPAC2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid
SMILESC/C(N)=N\CCCC1C(=O)N(CC(=O)O)C=CN1C
InChIInChI=1S/C12H20N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyBPKDWSGDOPYORL-UHFFFAOYSA-N
MW268.32 g/mol
LogP-0.16
Rot. Bonds6

About 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid

2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid (PubChem CID 18717725) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid
PubChem CID18717725
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid
SMILESC/C(N)=N\CCCC1C(=O)N(CC(=O)O)C=CN1C
InChIInChI=1S/C12H20N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14)(H,17,18)
InChIKeyBPKDWSGDOPYORL-UHFFFAOYSA-N
XLogP-0.16
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[(2S)-2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid
CID 59883639
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid
CID 59883643
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid
CID 59883647
2-[(3S)-3-[3-(1-aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid
CID 59883648
N'-[3-[(2S)-1-methyl-3-oxo-4-(2-oxopropyl)-2H-pyrazin-2-yl]propyl]ethanimidamide
CID 59883649
2-[3-[3-(1-Aminoethylideneamino)propyl]-2,5-dioxopiperazin-1-yl]acetic acid
CID 18717722
2-[3-[3-(1-Aminoethylideneamino)propyl]-2-oxopiperazin-1-yl]acetic acid
CID 18717724
2-[3-[3-(1-Aminoethylideneamino)propyl]-4-methyl-2-oxopiperazin-1-yl]acetic acid
CID 18717726
N'-[3-[1-methyl-3-oxo-4-(2-oxopropyl)-2H-pyrazin-2-yl]propyl]ethanimidamide
CID 18717752
2-[(4-Ethyl-3-oxopyrazin-2-yl)amino]pentanoic acid
CID 55156594
2-[(3-Oxo-4-propan-2-ylpyrazin-2-yl)amino]pentanoic acid
CID 62940117
2-[(3-Oxo-4-propylpyrazin-2-yl)amino]pentanoic acid
CID 62940293

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid?
The IUPAC name of 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid (CID 18717725) is 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid is C/C(N)=N\CCCC1C(=O)N(CC(=O)O)C=CN1C.
What is the InChIKey of 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid?
The InChIKey is BPKDWSGDOPYORL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-9(13)14-5-3-4-10-12(19)16(8-11(17)18)7-6-15(10)2/h6-7,10H,3-5,8H2,1-2H3,(H2,13,14)(H,17,18).
What are the key properties of 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid?
2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid has a molecular weight of 268.32 g/mol, XLogP of -0.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(1-aminoethylideneamino)propyl]-1-methyl-3-oxo-2H-pyrazin-4-yl]acetic acid is sourced from PubChem (CID 18717725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).