2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one

C16H17BrN2O — CID 136729655

IUPAC2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2ccccc2)nc(C2CCCC2)c1Br
InChIInChI=1S/C16H17BrN2O/c17-14-15(12-8-4-5-9-12)18-13(19-16(14)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,18,19,20)
InChIKeyYJFYVNGDPNZHIU-UHFFFAOYSA-N
MW333.23 g/mol
LogP3.78
Rot. Bonds3

About 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one

2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one (PubChem CID 136729655) has the molecular formula C16H17BrN2O and a molecular weight of 333.23 g/mol. Its IUPAC name is 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one
PubChem CID136729655
Molecular FormulaC16H17BrN2O
Molecular Weight333.23 g/mol
Exact Mass332.05
IUPAC Name2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one
SMILESO=c1[nH]c(Cc2ccccc2)nc(C2CCCC2)c1Br
InChIInChI=1S/C16H17BrN2O/c17-14-15(12-8-4-5-9-12)18-13(19-16(14)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,18,19,20)
InChIKeyYJFYVNGDPNZHIU-UHFFFAOYSA-N
XLogP3.78
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-bromo-4-cyclopentyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-pyrimidin-6-one
CID 136729648
5-bromo-4-cyclopentyl-2-[(dimethylamino)methyl]-1H-pyrimidin-6-one
CID 136964464
5-bromo-4-cyclopentyl-2-(2-methylphenyl)-1H-pyrimidin-6-one
CID 136729693
4-cyclopentyl-5-iodo-2-(pyridin-2-ylmethyl)-1H-pyrimidin-6-one
CID 136729851
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481
5-bromo-4-cyclopentyl-2-pyridin-4-yl-1H-pyrimidin-6-one
CID 136729697
5-bromo-4-cyclopentyl-2-(2-methoxyphenyl)-1H-pyrimidin-6-one
CID 136729643
5-bromo-2-(4-bromo-3-methylphenyl)-4-cyclopentyl-1H-pyrimidin-6-one
CID 136730042
5-bromo-4-cyclopentyl-2-(2,5-dimethylphenyl)-1H-pyrimidin-6-one
CID 136730034
5-bromo-4-cyclopentyl-2-(2,4-dimethylphenyl)-1H-pyrimidin-6-one
CID 136730055
5-bromo-4-cyclopentyl-2-(3,4-dichlorophenyl)-1H-pyrimidin-6-one
CID 136729711
5-bromo-4-cyclopropyl-2-(2-methoxypropyl)-1H-pyrimidin-6-one
CID 136730223

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one?
The IUPAC name of 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one (CID 136729655) is 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one is O=c1[nH]c(Cc2ccccc2)nc(C2CCCC2)c1Br.
What is the InChIKey of 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one?
The InChIKey is YJFYVNGDPNZHIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O/c17-14-15(12-8-4-5-9-12)18-13(19-16(14)20)10-11-6-2-1-3-7-11/h1-3,6-7,12H,4-5,8-10H2,(H,18,19,20).
What are the key properties of 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one?
2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one has a molecular weight of 333.23 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-bromo-4-cyclopentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136729655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).