4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one

C11H19N5O+2 — CID 140917656

IUPAC4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/C2CCC[NH2+]C2)[nH+]1
InChIInChI=1S/C11H17N5O/c1-8-5-10(17)15-11(14-8)16-13-7-9-3-2-4-12-6-9/h5,7,9,12H,2-4,6H2,1H3,(H2,14,15,16,17)/p+2/b13-7+
InChIKeyLUJQTVHIWLSSHA-NTUHNPAUSA-P
MW237.31 g/mol
LogP-1.13
Rot. Bonds3

About 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one

4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one (PubChem CID 140917656) has the molecular formula C11H19N5O+2 and a molecular weight of 237.31 g/mol. Its IUPAC name is 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one.

Molecular Properties

Compound Name4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one
PubChem CID140917656
Molecular FormulaC11H19N5O+2
Molecular Weight237.31 g/mol
Exact Mass237.16
IUPAC Name4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one
SMILESCc1cc(=O)[nH]c(N/N=C/C2CCC[NH2+]C2)[nH+]1
InChIInChI=1S/C11H17N5O/c1-8-5-10(17)15-11(14-8)16-13-7-9-3-2-4-12-6-9/h5,7,9,12H,2-4,6H2,1H3,(H2,14,15,16,17)/p+2/b13-7+
InChIKeyLUJQTVHIWLSSHA-NTUHNPAUSA-P
XLogP-1.13
TPSA88.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one?
The IUPAC name of 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one (CID 140917656) is 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one.
What is the SMILES notation for 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one?
The canonical SMILES for 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one is Cc1cc(=O)[nH]c(N/N=C/C2CCC[NH2+]C2)[nH+]1.
What is the InChIKey of 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one?
The InChIKey is LUJQTVHIWLSSHA-NTUHNPAUSA-P. The full InChI is InChI=1S/C11H17N5O/c1-8-5-10(17)15-11(14-8)16-13-7-9-3-2-4-12-6-9/h5,7,9,12H,2-4,6H2,1H3,(H2,14,15,16,17)/p+2/b13-7+.
What are the key properties of 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one?
4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one has a molecular weight of 237.31 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(2E)-2-(piperidin-1-ium-3-ylmethylidene)hydrazinyl]-1H-pyrimidin-3-ium-6-one is sourced from PubChem (CID 140917656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).