5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one

C12H17IN4O2 — CID 136957138

IUPAC5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
SMILESO=C(CCNc1nc[nH]c(=O)c1I)N1CCCCC1
InChIInChI=1S/C12H17IN4O2/c13-10-11(15-8-16-12(10)19)14-5-4-9(18)17-6-2-1-3-7-17/h8H,1-7H2,(H2,14,15,16,19)
InChIKeyQSBYLXPCXGOIAP-UHFFFAOYSA-N
MW376.20 g/mol
LogP1.19
Rot. Bonds4

About 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one

5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957138) has the molecular formula C12H17IN4O2 and a molecular weight of 376.20 g/mol. Its IUPAC name is 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
PubChem CID136957138
Molecular FormulaC12H17IN4O2
Molecular Weight376.20 g/mol
Exact Mass376.04
IUPAC Name5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one
SMILESO=C(CCNc1nc[nH]c(=O)c1I)N1CCCCC1
InChIInChI=1S/C12H17IN4O2/c13-10-11(15-8-16-12(10)19)14-5-4-9(18)17-6-2-1-3-7-17/h8H,1-7H2,(H2,14,15,16,19)
InChIKeyQSBYLXPCXGOIAP-UHFFFAOYSA-N
XLogP1.19
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.20
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136689238
5-iodo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778296
N-[[1-(5-iodo-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]methyl]acetamide
CID 136792775
4-[ethyl(piperidin-3-ylmethyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136805349
5-iodo-4-[piperidin-3-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805369
4-[5-aminopentyl(methyl)amino]-5-iodo-1H-pyrimidin-6-one
CID 136829857
4-[(3R)-3-aminopiperidin-1-yl]-5-iodo-1H-pyrimidin-6-one
CID 136873265
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)-methylamino]-N-methylpropanamide
CID 136914195
3-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]-N-propylpropanamide
CID 136954310
5-iodo-4-[3-(2-methylpiperidin-1-yl)propylamino]-1H-pyrimidin-6-one
CID 136955965
ethyl 4-[(5-iodo-6-oxo-1H-pyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 136956020
5-iodo-4-[(1-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136956056

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one (CID 136957138) is 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one is O=C(CCNc1nc[nH]c(=O)c1I)N1CCCCC1.
What is the InChIKey of 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one?
The InChIKey is QSBYLXPCXGOIAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN4O2/c13-10-11(15-8-16-12(10)19)14-5-4-9(18)17-6-2-1-3-7-17/h8H,1-7H2,(H2,14,15,16,19).
What are the key properties of 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one?
5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one has a molecular weight of 376.20 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-[(3-oxo-3-piperidin-1-ylpropyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).