4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid

C18H20N5O4P — CID 16727365

IUPAC4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid
SMILESO=C(NCCCCP(=O)(O)O)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C18H20N5O4P/c24-18(19-10-4-5-11-28(25,26)27)23-16-9-8-14-17(22-16)21-15(12-20-14)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H2,25,26,27)(H2,19,21,22,23,24)
InChIKeyNIUCAGLPJXRKAW-UHFFFAOYSA-N
MW401.36 g/mol
LogP2.77
Rot. Bonds7

About 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid

4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid (PubChem CID 16727365) has the molecular formula C18H20N5O4P and a molecular weight of 401.36 g/mol. Its IUPAC name is 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid.

Molecular Properties

Compound Name4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid
PubChem CID16727365
Molecular FormulaC18H20N5O4P
Molecular Weight401.36 g/mol
Exact Mass401.13
IUPAC Name4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid
SMILESO=C(NCCCCP(=O)(O)O)Nc1ccc2ncc(-c3ccccc3)nc2n1
InChIInChI=1S/C18H20N5O4P/c24-18(19-10-4-5-11-28(25,26)27)23-16-9-8-14-17(22-16)21-15(12-20-14)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H2,25,26,27)(H2,19,21,22,23,24)
InChIKeyNIUCAGLPJXRKAW-UHFFFAOYSA-N
XLogP2.77
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.36
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid?
The IUPAC name of 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid (CID 16727365) is 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid.
What is the SMILES notation for 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid?
The canonical SMILES for 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid is O=C(NCCCCP(=O)(O)O)Nc1ccc2ncc(-c3ccccc3)nc2n1.
What is the InChIKey of 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid?
The InChIKey is NIUCAGLPJXRKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N5O4P/c24-18(19-10-4-5-11-28(25,26)27)23-16-9-8-14-17(22-16)21-15(12-20-14)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H2,25,26,27)(H2,19,21,22,23,24).
What are the key properties of 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid?
4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid has a molecular weight of 401.36 g/mol, XLogP of 2.77, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylpyrido[2,3-b]pyrazin-6-yl)carbamoylamino]butylphosphonic acid is sourced from PubChem (CID 16727365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).