5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one

C12H19BrN4O — CID 136957789

IUPAC5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(CN(C)c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O/c1-16-5-3-9(4-6-16)7-17(2)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyFKTUYDOHDRERDF-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.31
Rot. Bonds3

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

5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one (PubChem CID 136957789) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one
PubChem CID136957789
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one
SMILESCN1CCC(CN(C)c2nc[nH]c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O/c1-16-5-3-9(4-6-16)7-17(2)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18)
InChIKeyFKTUYDOHDRERDF-UHFFFAOYSA-N
XLogP1.31
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one (CID 136957789) is 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one is CN1CCC(CN(C)c2nc[nH]c(=O)c2Br)CC1.
What is the InChIKey of 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one?
The InChIKey is FKTUYDOHDRERDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-16-5-3-9(4-6-16)7-17(2)11-10(13)12(18)15-8-14-11/h8-9H,3-7H2,1-2H3,(H,14,15,18).
What are the key properties of 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one?
5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).