5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one

C12H19BrN4O — CID 136733817

IUPAC5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCCNC1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O/c1-12(2)4-3-5-14-8(12)6-15-10-9(13)11(18)17-7-16-10/h7-8,14H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyLJOSXTGTXAWIDQ-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.72
Rot. Bonds3

About 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one

5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136733817) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136733817
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
SMILESCC1(C)CCCNC1CNc1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O/c1-12(2)4-3-5-14-8(12)6-15-10-9(13)11(18)17-7-16-10/h7-8,14H,3-6H2,1-2H3,(H2,15,16,17,18)
InChIKeyLJOSXTGTXAWIDQ-UHFFFAOYSA-N
XLogP1.72
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-amino-1-cyclopentylethyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136672020
5-amino-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733816
5-chloro-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733818
4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136733820
5-bromo-4-(2,8-diazaspiro[5.5]undecan-2-yl)-1H-pyrimidin-6-one
CID 136742763
5-bromo-4-[(2-methylpiperidin-4-yl)amino]-1H-pyrimidin-6-one
CID 136778295
5-bromo-4-[cyclopropyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805288
5-bromo-4-[piperidin-2-ylmethyl(propan-2-yl)amino]-1H-pyrimidin-6-one
CID 136805298
5-bromo-4-[ethyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805307
5-bromo-4-[methyl(piperidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805314
5-bromo-4-[piperidin-2-ylmethyl(propyl)amino]-1H-pyrimidin-6-one
CID 136805322
5-bromo-4-[methyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805331

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one (CID 136733817) is 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one is CC1(C)CCCNC1CNc1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is LJOSXTGTXAWIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-12(2)4-3-5-14-8(12)6-15-10-9(13)11(18)17-7-16-10/h7-8,14H,3-6H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 315.22 g/mol, XLogP of 1.72, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3,3-dimethylpiperidin-2-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136733817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).