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

C18H22N6O2 — CID 118527320

IUPAC2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1
InChIInChI=1S/C18H22N6O2/c1-12-9-14-11-24(18(25)23-16(14)26-12)15-5-3-13(4-6-15)10-21-7-2-8-22-17(19)20/h3-6,9,11,21H,2,7-8,10H2,1H3,(H4,19,20,22)
InChIKeyVGCJRQBSPOBQFI-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.04
Rot. Bonds7

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

2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (PubChem CID 118527320) has the molecular formula C18H22N6O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
PubChem CID118527320
Molecular FormulaC18H22N6O2
Molecular Weight354.41 g/mol
Exact Mass354.18
IUPAC Name2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine
SMILESCc1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1
InChIInChI=1S/C18H22N6O2/c1-12-9-14-11-24(18(25)23-16(14)26-12)15-5-3-13(4-6-15)10-21-7-2-8-22-17(19)20/h3-6,9,11,21H,2,7-8,10H2,1H3,(H4,19,20,22)
InChIKeyVGCJRQBSPOBQFI-UHFFFAOYSA-N
XLogP1.04
TPSA124.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.04
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-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine (CID 118527320) is 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is Cc1cc2cn(-c3ccc(CNCCCN=C(N)N)cc3)c(=O)nc2o1.
What is the InChIKey of 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
The InChIKey is VGCJRQBSPOBQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2/c1-12-9-14-11-24(18(25)23-16(14)26-12)15-5-3-13(4-6-15)10-21-7-2-8-22-17(19)20/h3-6,9,11,21H,2,7-8,10H2,1H3,(H4,19,20,22).
What are the key properties of 2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine?
2-[3-[[4-(6-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine has a molecular weight of 354.41 g/mol, XLogP of 1.04, 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-methyl-2-oxofuro[2,3-d]pyrimidin-3-yl)phenyl]methylamino]propyl]guanidine is sourced from PubChem (CID 118527320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).