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

C15H27N7O — CID 66581807

IUPAC2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
SMILESCc1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C15H27N7O/c1-11-20-10-13(14(23)21-11)22-7-3-12(4-8-22)9-18-5-2-6-19-15(16)17/h10,12,18H,2-9H2,1H3,(H4,16,17,19)(H,20,21,23)
InChIKeyQHLGBKJKHZFJRC-UHFFFAOYSA-N
MW321.43 g/mol
LogP-0.45
Rot. Bonds7

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

2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine (PubChem CID 66581807) has the molecular formula C15H27N7O and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
PubChem CID66581807
Molecular FormulaC15H27N7O
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Name2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine
SMILESCc1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1
InChIInChI=1S/C15H27N7O/c1-11-20-10-13(14(23)21-11)22-7-3-12(4-8-22)9-18-5-2-6-19-15(16)17/h10,12,18H,2-9H2,1H3,(H4,16,17,19)(H,20,21,23)
InChIKeyQHLGBKJKHZFJRC-UHFFFAOYSA-N
XLogP-0.45
TPSA125.42 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 5-0.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The IUPAC name of 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine (CID 66581807) is 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine.
What is the SMILES notation for 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The canonical SMILES for 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine is Cc1ncc(N2CCC(CNCCCN=C(N)N)CC2)c(=O)[nH]1.
What is the InChIKey of 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
The InChIKey is QHLGBKJKHZFJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N7O/c1-11-20-10-13(14(23)21-11)22-7-3-12(4-8-22)9-18-5-2-6-19-15(16)17/h10,12,18H,2-9H2,1H3,(H4,16,17,19)(H,20,21,23).
What are the key properties of 2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine?
2-[3-[[1-(2-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine has a molecular weight of 321.43 g/mol, XLogP of -0.45, 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-methyl-6-oxo-1H-pyrimidin-5-yl)piperidin-4-yl]methylamino]propyl]guanidine is sourced from PubChem (CID 66581807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).