4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one

C32H36BrF3N8O4 — CID 158850268

IUPAC4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1c(Br)cccc1CN1CCN(c2cc(=O)[nH]cn2)CC1.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1
InChIInChI=1S/C16H19BrN4O.C16H17F3N4O3/c1-12-13(3-2-4-14(12)17)10-20-5-7-21(8-6-20)15-9-16(22)19-11-18-15;17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,19,22);1-2,7-8,10,24H,3-6,9H2,(H,20,21,25)
InChIKeyIZIZFICGEPYRCE-UHFFFAOYSA-N
MW733.59 g/mol
LogP3.86
Rot. Bonds7

About 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 158850268) has the molecular formula C32H36BrF3N8O4 and a molecular weight of 733.59 g/mol. Its IUPAC name is 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID158850268
Molecular FormulaC32H36BrF3N8O4
Molecular Weight733.59 g/mol
Exact Mass732.20
IUPAC Name4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESCc1c(Br)cccc1CN1CCN(c2cc(=O)[nH]cn2)CC1.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1
InChIInChI=1S/C16H19BrN4O.C16H17F3N4O3/c1-12-13(3-2-4-14(12)17)10-20-5-7-21(8-6-20)15-9-16(22)19-11-18-15;17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,19,22);1-2,7-8,10,24H,3-6,9H2,(H,20,21,25)
InChIKeyIZIZFICGEPYRCE-UHFFFAOYSA-N
XLogP3.86
TPSA133.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500733.59
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

ethane;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one;propane
CID 143816457

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 158850268) is 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one is Cc1c(Br)cccc1CN1CCN(c2cc(=O)[nH]cn2)CC1.O=c1cc(N2CCN(Cc3cc(OC(F)(F)F)ccc3O)CC2)nc[nH]1.
What is the InChIKey of 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is IZIZFICGEPYRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN4O.C16H17F3N4O3/c1-12-13(3-2-4-14(12)17)10-20-5-7-21(8-6-20)15-9-16(22)19-11-18-15;17-16(18,19)26-12-1-2-13(24)11(7-12)9-22-3-5-23(6-4-22)14-8-15(25)21-10-20-14/h2-4,9,11H,5-8,10H2,1H3,(H,18,19,22);1-2,7-8,10,24H,3-6,9H2,(H,20,21,25).
What are the key properties of 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 733.59 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-bromo-2-methylphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-[4-[[2-hydroxy-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 158850268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).