4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one

C15H16Cl2N4O2 — CID 135879443

IUPAC4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)nc[nH]1
InChIInChI=1S/C15H16Cl2N4O2/c16-11-5-10(15(23)12(17)6-11)8-20-1-3-21(4-2-20)13-7-14(22)19-9-18-13/h5-7,9,23H,1-4,8H2,(H,18,19,22)
InChIKeyMLEPVKHQLXBYIM-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.10
Rot. Bonds3

About 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one

4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one (PubChem CID 135879443) has the molecular formula C15H16Cl2N4O2 and a molecular weight of 355.23 g/mol. Its IUPAC name is 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
PubChem CID135879443
Molecular FormulaC15H16Cl2N4O2
Molecular Weight355.23 g/mol
Exact Mass354.07
IUPAC Name4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one
SMILESO=c1cc(N2CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)nc[nH]1
InChIInChI=1S/C15H16Cl2N4O2/c16-11-5-10(15(23)12(17)6-11)8-20-1-3-21(4-2-20)13-7-14(22)19-9-18-13/h5-7,9,23H,1-4,8H2,(H,18,19,22)
InChIKeyMLEPVKHQLXBYIM-UHFFFAOYSA-N
XLogP2.10
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one (CID 135879443) is 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one is O=c1cc(N2CCN(Cc3cc(Cl)cc(Cl)c3O)CC2)nc[nH]1.
What is the InChIKey of 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
The InChIKey is MLEPVKHQLXBYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N4O2/c16-11-5-10(15(23)12(17)6-11)8-20-1-3-21(4-2-20)13-7-14(22)19-9-18-13/h5-7,9,23H,1-4,8H2,(H,18,19,22).
What are the key properties of 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one?
4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one has a molecular weight of 355.23 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3,5-dichloro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135879443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).