2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine

C13H24N6O — CID 89492717

IUPAC2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(CNCCCN=C(N)N)c(=O)[nH]1
InChIInChI=1S/C13H24N6O/c1-13(2,3)11-18-8-9(10(20)19-11)7-16-5-4-6-17-12(14)15/h8,16H,4-7H2,1-3H3,(H4,14,15,17)(H,18,19,20)
InChIKeyBZAPUABAMIHKOW-UHFFFAOYSA-N
MW280.38 g/mol
LogP-0.18
Rot. Bonds6

About 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine

2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine (PubChem CID 89492717) has the molecular formula C13H24N6O and a molecular weight of 280.38 g/mol. Its IUPAC name is 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
PubChem CID89492717
Molecular FormulaC13H24N6O
Molecular Weight280.38 g/mol
Exact Mass280.20
IUPAC Name2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(CNCCCN=C(N)N)c(=O)[nH]1
InChIInChI=1S/C13H24N6O/c1-13(2,3)11-18-8-9(10(20)19-11)7-16-5-4-6-17-12(14)15/h8,16H,4-7H2,1-3H3,(H4,14,15,17)(H,18,19,20)
InChIKeyBZAPUABAMIHKOW-UHFFFAOYSA-N
XLogP-0.18
TPSA122.18 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 5-0.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine (CID 89492717) is 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine is CC(C)(C)c1ncc(CNCCCN=C(N)N)c(=O)[nH]1.
What is the InChIKey of 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine?
The InChIKey is BZAPUABAMIHKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N6O/c1-13(2,3)11-18-8-9(10(20)19-11)7-16-5-4-6-17-12(14)15/h8,16H,4-7H2,1-3H3,(H4,14,15,17)(H,18,19,20).
What are the key properties of 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine?
2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine has a molecular weight of 280.38 g/mol, XLogP of -0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)methylamino]propyl]guanidine is sourced from PubChem (CID 89492717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).