5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C13H21BrN4O — CID 136805298

IUPAC5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-9(2)18(7-10-5-3-4-6-15-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyHIIYYAHUYSFGRI-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.89
Rot. Bonds4

About 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136805298) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136805298
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCC(C)N(CC1CCCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O/c1-9(2)18(7-10-5-3-4-6-15-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19)
InChIKeyHIIYYAHUYSFGRI-UHFFFAOYSA-N
XLogP1.89
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-aminopiperidin-1-yl]-5-bromo-4-methyl-1H-pyrimidin-6-one
CID 141111981
5-Bromo-2-methyl-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66308578
5-Bromo-6-methyl-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66308746
5-Bromo-6-methyl-3-(2-piperidin-2-ylethyl)pyrimidin-4-one
CID 66308960
5-Bromo-3-[2-(cyclohexylamino)ethyl]-6-methylpyrimidin-4-one
CID 66309844
5-Bromo-3-(piperidin-2-ylmethyl)pyrimidin-4-one
CID 66309968
5-Bromo-3-[2-(cyclohexylamino)ethyl]pyrimidin-4-one
CID 66310001
5-Bromo-3-[2-(heptan-2-ylamino)ethyl]pyrimidin-4-one
CID 66310003
5-Bromo-3-[2-(heptan-2-ylamino)ethyl]-6-methylpyrimidin-4-one
CID 66310909
5-amino-4-(2-methylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568287
5-amino-4-(2-ethylpiperidin-1-yl)-1H-pyrimidin-6-one
CID 135568289
5-amino-4-(2-piperidin-1-ylethylamino)-1H-pyrimidin-6-one
CID 135568308

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136805298) is 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CC(C)N(CC1CCCCN1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HIIYYAHUYSFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-9(2)18(7-10-5-3-4-6-15-10)12-11(14)13(19)17-8-16-12/h8-10,15H,3-7H2,1-2H3,(H,16,17,19).
What are the key properties of 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 329.24 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136805298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).