2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

C19H24N4O7 — CID 19432941

IUPAC2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESNc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O
InChIInChI=1S/C17H22N4O3.C2H2O4/c18-17-20-8-6-16(21-17)23-9-1-7-19-11-14-5-3-12-2-4-13(22)10-15(12)24-14;3-1(4)2(5)6/h2,4,6,8,10,14,19,22H,1,3,5,7,9,11H2,(H2,18,20,21);(H,3,4)(H,5,6)
InChIKeyCUJMOQFOZVWSDG-UHFFFAOYSA-N
MW420.42 g/mol
LogP0.67
Rot. Bonds7

About 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid

2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (PubChem CID 19432941) has the molecular formula C19H24N4O7 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.

Molecular Properties

Compound Name2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
PubChem CID19432941
Molecular FormulaC19H24N4O7
Molecular Weight420.42 g/mol
Exact Mass420.16
IUPAC Name2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid
SMILESNc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O
InChIInChI=1S/C17H22N4O3.C2H2O4/c18-17-20-8-6-16(21-17)23-9-1-7-19-11-14-5-3-12-2-4-13(22)10-15(12)24-14;3-1(4)2(5)6/h2,4,6,8,10,14,19,22H,1,3,5,7,9,11H2,(H2,18,20,21);(H,3,4)(H,5,6)
InChIKeyCUJMOQFOZVWSDG-UHFFFAOYSA-N
XLogP0.67
TPSA177.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 50.67
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The IUPAC name of 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid (CID 19432941) is 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid.
What is the SMILES notation for 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The canonical SMILES for 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is Nc1nccc(OCCCNCC2CCc3ccc(O)cc3O2)n1.O=C(O)C(=O)O.
What is the InChIKey of 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
The InChIKey is CUJMOQFOZVWSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O3.C2H2O4/c18-17-20-8-6-16(21-17)23-9-1-7-19-11-14-5-3-12-2-4-13(22)10-15(12)24-14;3-1(4)2(5)6/h2,4,6,8,10,14,19,22H,1,3,5,7,9,11H2,(H2,18,20,21);(H,3,4)(H,5,6).
What are the key properties of 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid?
2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid has a molecular weight of 420.42 g/mol, XLogP of 0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-aminopyrimidin-4-yl)oxypropylamino]methyl]-3,4-dihydro-2H-chromen-7-ol;oxalic acid is sourced from PubChem (CID 19432941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).