4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one

C12H19BrN4O — CID 136869159

IUPAC4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESCCC1CCN(c2nc[nH]c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyBZEVHGMCOZHZKK-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.49
Rot. Bonds3

About 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one

4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (PubChem CID 136869159) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
PubChem CID136869159
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one
SMILESCCC1CCN(c2nc[nH]c(=O)c2Br)C(CN)C1
InChIInChI=1S/C12H19BrN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18)
InChIKeyBZEVHGMCOZHZKK-UHFFFAOYSA-N
XLogP1.49
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-(2,3-dimethylpiperidine-1-carbonyl)-1H-pyrimidin-6-one
CID 136558801
5-Bromo-3-[2-[(4-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66307895
5-Bromo-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308730
5-Bromo-6-methyl-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66308774
5-Bromo-6-methyl-3-[2-(5-methylhexan-2-ylamino)ethyl]pyrimidin-4-one
CID 66308777
5-Bromo-3-[2-[(3-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66308942
5-Bromo-3-[2-(cyclohexylmethylamino)ethyl]-6-methylpyrimidin-4-one
CID 66309209
5-Bromo-6-methyl-3-(2-piperidin-3-ylethyl)pyrimidin-4-one
CID 66309814
5-Bromo-6-methyl-3-[2-[(2-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66310910
5-Bromo-6-methyl-3-[2-[(4-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66310911
5-Bromo-3-[2-[(2-methylcyclohexyl)amino]ethyl]pyrimidin-4-one
CID 66311076
5-amino-4-(3-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568286

Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The IUPAC name of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one (CID 136869159) is 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The canonical SMILES for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is CCC1CCN(c2nc[nH]c(=O)c2Br)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
The InChIKey is BZEVHGMCOZHZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-2-8-3-4-17(9(5-8)6-14)11-10(13)12(18)16-7-15-11/h7-9H,2-6,14H2,1H3,(H,15,16,18).
What are the key properties of 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one?
4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-5-bromo-1H-pyrimidin-6-one is sourced from PubChem (CID 136869159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).