4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one

C12H19BrN4O2 — CID 136978743

IUPAC4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESNCCCOC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c13-10-11(15-8-16-12(10)18)17-5-2-9(3-6-17)19-7-1-4-14/h8-9H,1-7,14H2,(H,15,16,18)
InChIKeyWYVVRYPHSRSRPD-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.87
Rot. Bonds5

About 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one

4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136978743) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
PubChem CID136978743
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESNCCCOC1CCN(c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c13-10-11(15-8-16-12(10)18)17-5-2-9(3-6-17)19-7-1-4-14/h8-9H,1-7,14H2,(H,15,16,18)
InChIKeyWYVVRYPHSRSRPD-UHFFFAOYSA-N
XLogP0.87
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-piperidin-4-yloxy-1H-pyrimidin-6-one
CID 114586283
5-bromo-4-(1-methylpiperidin-4-yl)oxy-1H-pyrimidin-6-one
CID 114676285
5-bromo-4-(3-methoxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136749179
5-bromo-4-[2-(oxan-2-yl)ethylamino]-1H-pyrimidin-6-one
CID 136754598
4-[2-(aminomethyl)-6-methylmorpholin-4-yl]-5-bromo-1H-pyrimidin-6-one
CID 136783265
5-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1H-pyrimidin-6-one
CID 136825656
4-(4-ethoxypiperidin-1-yl)-5-iodo-1H-pyrimidin-6-one
CID 136954311
5-bromo-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 136956374
5-bromo-4-[(4-methylmorpholin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136956890
5-bromo-4-(4-hydroxypiperidin-1-yl)-1H-pyrimidin-6-one
CID 136957341
5-bromo-4-(2,6-dimethylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957368
5-bromo-4-(2-methylmorpholin-4-yl)-1H-pyrimidin-6-one
CID 136957376

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (CID 136978743) is 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is NCCCOC1CCN(c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is WYVVRYPHSRSRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c13-10-11(15-8-16-12(10)18)17-5-2-9(3-6-17)19-7-1-4-14/h8-9H,1-7,14H2,(H,15,16,18).
What are the key properties of 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-aminopropoxy)piperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136978743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).