2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C17H20N6O2 — CID 66581825

IUPAC2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3ccoc3nc2=O)cc1
InChIInChI=1S/C17H20N6O2/c18-16(19)21-8-1-7-20-10-12-2-4-14(5-3-12)23-11-13-6-9-25-15(13)22-17(23)24/h2-6,9,11,20H,1,7-8,10H2,(H4,18,19,21)
InChIKeyDMQYSQNZBWLONO-UHFFFAOYSA-N
MW340.39 g/mol
LogP0.73
Rot. Bonds7

About 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 66581825) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID66581825
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESNC(N)=NCCCNCc1ccc(-n2cc3ccoc3nc2=O)cc1
InChIInChI=1S/C17H20N6O2/c18-16(19)21-8-1-7-20-10-12-2-4-14(5-3-12)23-11-13-6-9-25-15(13)22-17(23)24/h2-6,9,11,20H,1,7-8,10H2,(H4,18,19,21)
InChIKeyDMQYSQNZBWLONO-UHFFFAOYSA-N
XLogP0.73
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 66581825) is 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is NC(N)=NCCCNCc1ccc(-n2cc3ccoc3nc2=O)cc1.
What is the InChIKey of 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is DMQYSQNZBWLONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c18-16(19)21-8-1-7-20-10-12-2-4-14(5-3-12)23-11-13-6-9-25-15(13)22-17(23)24/h2-6,9,11,20H,1,7-8,10H2,(H4,18,19,21).
What are the key properties of 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 340.39 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).