2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

C21H28N6O2 — CID 70646027

IUPAC2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)17-11-15-13-27(20(28)26-18(15)29-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)
InChIKeyLIYVBFFPYALXNE-UHFFFAOYSA-N
MW396.50 g/mol
LogP2.03
Rot. Bonds7

About 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine

2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 70646027) has the molecular formula C21H28N6O2 and a molecular weight of 396.50 g/mol. Its IUPAC name is 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID70646027
Molecular FormulaC21H28N6O2
Molecular Weight396.50 g/mol
Exact Mass396.23
IUPAC Name2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1
InChIInChI=1S/C21H28N6O2/c1-21(2,3)17-11-15-13-27(20(28)26-18(15)29-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25)
InChIKeyLIYVBFFPYALXNE-UHFFFAOYSA-N
XLogP2.03
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.50
LogP ≤ 52.03
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-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 70646027) is 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is CC(C)(C)c1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1.
What is the InChIKey of 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is LIYVBFFPYALXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2/c1-21(2,3)17-11-15-13-27(20(28)26-18(15)29-17)16-7-5-14(6-8-16)12-24-9-4-10-25-19(22)23/h5-8,11,13,24H,4,9-10,12H2,1-3H3,(H4,22,23,25).
What are the key properties of 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 396.50 g/mol, XLogP of 2.03, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(6-tert-butyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 70646027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).