4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one

C11H17BrN4O — CID 136987566

IUPAC4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)CC1CN
InChIInChI=1S/C11H17BrN4O/c1-7-2-3-16(5-8(7)4-13)10-9(12)11(17)15-6-14-10/h6-8H,2-5,13H2,1H3,(H,14,15,17)
InChIKeyBCKXJEFJTDWUAR-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.95
Rot. Bonds2

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

4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136987566) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
PubChem CID136987566
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESCC1CCN(c2nc[nH]c(=O)c2Br)CC1CN
InChIInChI=1S/C11H17BrN4O/c1-7-2-3-16(5-8(7)4-13)10-9(12)11(17)15-6-14-10/h6-8H,2-5,13H2,1H3,(H,14,15,17)
InChIKeyBCKXJEFJTDWUAR-UHFFFAOYSA-N
XLogP0.95
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 136957962
5-bromo-4-[4-(trifluoromethyl)piperidin-1-yl]-1H-pyrimidin-6-one
CID 137015677
5-bromo-2-(4-propan-2-ylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 169304102
5-Bromo-6-methyl-3-(piperidin-4-ylmethyl)pyrimidin-4-one
CID 66308118
5-Bromo-6-methyl-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66309814
5-Bromo-6-methyl-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66309815
5-Bromo-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66310398
5-Bromo-3-(piperidin-3-ylmethyl)pyrimidin-4-one
CID 66310611
5-Bromo-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 105061178
5-Bromo-6-methyl-3-(2-piperidin-4-ylethyl)pyrimidin-4-one
CID 113675699
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)-N-methylpiperidine-3-carboxamide
CID 136687959
5-bromo-4-(2-ethylhexylamino)-1H-pyrimidin-6-one
CID 136701824

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (CID 136987566) is 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is CC1CCN(c2nc[nH]c(=O)c2Br)CC1CN.
What is the InChIKey of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is BCKXJEFJTDWUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-7-2-3-16(5-8(7)4-13)10-9(12)11(17)15-6-14-10/h6-8H,2-5,13H2,1H3,(H,14,15,17).
What are the key properties of 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 301.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)-4-methylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136987566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).