4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde

C17H20FN5O — CID 112888697

IUPAC4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1
InChIInChI=1S/C17H20FN5O/c18-15-4-2-1-3-14(15)5-7-19-16-6-8-20-17(21-16)23-11-9-22(13-24)10-12-23/h1-4,6,8,13H,5,7,9-12H2,(H,19,20,21)
InChIKeyZWPLZBQPKHDPLO-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.55
Rot. Bonds6

About 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112888697) has the molecular formula C17H20FN5O and a molecular weight of 329.38 g/mol. Its IUPAC name is 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112888697
Molecular FormulaC17H20FN5O
Molecular Weight329.38 g/mol
Exact Mass329.17
IUPAC Name4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1
InChIInChI=1S/C17H20FN5O/c18-15-4-2-1-3-14(15)5-7-19-16-6-8-20-17(21-16)23-11-9-22(13-24)10-12-23/h1-4,6,8,13H,5,7,9-12H2,(H,19,20,21)
InChIKeyZWPLZBQPKHDPLO-UHFFFAOYSA-N
XLogP1.55
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888098
N-[2-(2-fluorophenyl)ethyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112894446
4-[4-[2-(2-fluorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914664
4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888740
4-N-[2-(2-fluorophenyl)ethyl]-2-N-[(2-fluorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891248
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methoxyethyl)pyrimidin-4-amine
CID 112885713
N-[2-(2-fluorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidine-4-carboxamide
CID 109302046
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
2-(azepan-1-yl)-N-[2-(2-methoxyphenyl)ethyl]pyrimidin-4-amine
CID 112894924
ethyl 4-[4-[(2-fluorophenyl)methylamino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 112891105
N-ethyl-2-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]pyrimidin-4-amine
CID 165433124
2-N-butan-2-yl-4-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112883701

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112888697) is 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nccc(NCCc3ccccc3F)n2)CC1.
What is the InChIKey of 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is ZWPLZBQPKHDPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O/c18-15-4-2-1-3-14(15)5-7-19-16-6-8-20-17(21-16)23-11-9-22(13-24)10-12-23/h1-4,6,8,13H,5,7,9-12H2,(H,19,20,21).
What are the key properties of 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 329.38 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).