2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine

C18H33N7O — CID 89492859

IUPAC2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C18H33N7O/c1-18(2,3)16-23-12-14(15(26)24-16)25-9-5-13(6-10-25)11-21-7-4-8-22-17(19)20/h12-13,21H,4-11H2,1-3H3,(H4,19,20,22)(H,23,24,26)
InChIKeyLQRJQUIQCPNSQO-UHFFFAOYSA-N
MW363.51 g/mol
LogP0.54
Rot. Bonds7

About 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine

2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine (PubChem CID 89492859) has the molecular formula C18H33N7O and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
PubChem CID89492859
Molecular FormulaC18H33N7O
Molecular Weight363.51 g/mol
Exact Mass363.27
IUPAC Name2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
SMILESCC(C)(C)c1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C18H33N7O/c1-18(2,3)16-23-12-14(15(26)24-16)25-9-5-13(6-10-25)11-21-7-4-8-22-17(19)20/h12-13,21H,4-11H2,1-3H3,(H4,19,20,22)(H,23,24,26)
InChIKeyLQRJQUIQCPNSQO-UHFFFAOYSA-N
XLogP0.54
TPSA125.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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'}

Analyze 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine 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-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine (CID 89492859) is 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine is CC(C)(C)c1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The InChIKey is LQRJQUIQCPNSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O/c1-18(2,3)16-23-12-14(15(26)24-16)25-9-5-13(6-10-25)11-21-7-4-8-22-17(19)20/h12-13,21H,4-11H2,1-3H3,(H4,19,20,22)(H,23,24,26).
What are the key properties of 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine has a molecular weight of 363.51 g/mol, XLogP of 0.54, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-tert-butyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine is sourced from PubChem (CID 89492859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).