5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one

C30H34F2N8O5 — CID 162255367

IUPAC5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESO=Cc1cc(F)ccc1O.O=c1cc(N2CCN(Cc3cc(F)ccc3O)CC2)nc[nH]1.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C15H17FN4O2.C8H12N4O.C7H5FO2/c16-12-1-2-13(21)11(7-12)9-19-3-5-20(6-4-19)14-8-15(22)18-10-17-14;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;8-6-1-2-7(10)5(3-6)4-9/h1-2,7-8,10,21H,3-6,9H2,(H,17,18,22);5-6,9H,1-4H2,(H,10,11,13);1-4,10H
InChIKeyZYNIPAXPJBKRDW-UHFFFAOYSA-N
MW624.65 g/mol
LogP1.46
Rot. Bonds5

About 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one

5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one (PubChem CID 162255367) has the molecular formula C30H34F2N8O5 and a molecular weight of 624.65 g/mol. Its IUPAC name is 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one
PubChem CID162255367
Molecular FormulaC30H34F2N8O5
Molecular Weight624.65 g/mol
Exact Mass624.26
IUPAC Name5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one
SMILESO=Cc1cc(F)ccc1O.O=c1cc(N2CCN(Cc3cc(F)ccc3O)CC2)nc[nH]1.O=c1cc(N2CCNCC2)nc[nH]1
InChIInChI=1S/C15H17FN4O2.C8H12N4O.C7H5FO2/c16-12-1-2-13(21)11(7-12)9-19-3-5-20(6-4-19)14-8-15(22)18-10-17-14;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;8-6-1-2-7(10)5(3-6)4-9/h1-2,7-8,10,21H,3-6,9H2,(H,17,18,22);5-6,9H,1-4H2,(H,10,11,13);1-4,10H
InChIKeyZYNIPAXPJBKRDW-UHFFFAOYSA-N
XLogP1.46
TPSA170.78 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.65
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one (CID 162255367) is 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one is O=Cc1cc(F)ccc1O.O=c1cc(N2CCN(Cc3cc(F)ccc3O)CC2)nc[nH]1.O=c1cc(N2CCNCC2)nc[nH]1.
What is the InChIKey of 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one?
The InChIKey is ZYNIPAXPJBKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN4O2.C8H12N4O.C7H5FO2/c16-12-1-2-13(21)11(7-12)9-19-3-5-20(6-4-19)14-8-15(22)18-10-17-14;13-8-5-7(10-6-11-8)12-3-1-9-2-4-12;8-6-1-2-7(10)5(3-6)4-9/h1-2,7-8,10,21H,3-6,9H2,(H,17,18,22);5-6,9H,1-4H2,(H,10,11,13);1-4,10H.
What are the key properties of 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one?
5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one has a molecular weight of 624.65 g/mol, XLogP of 1.46, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-hydroxybenzaldehyde;4-[4-[(5-fluoro-2-hydroxyphenyl)methyl]piperazin-1-yl]-1H-pyrimidin-6-one;4-piperazin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 162255367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).