4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde

C17H20ClN5O — CID 112888740

IUPAC4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C17H20ClN5O/c18-15-3-1-2-14(12-15)4-6-19-16-5-7-20-17(21-16)23-10-8-22(13-24)9-11-23/h1-3,5,7,12-13H,4,6,8-11H2,(H,19,20,21)
InChIKeyQFCXCTFTYWGLOB-UHFFFAOYSA-N
MW345.83 g/mol
LogP2.06
Rot. Bonds6

About 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde

4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde (PubChem CID 112888740) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
PubChem CID112888740
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1
InChIInChI=1S/C17H20ClN5O/c18-15-3-1-2-14(12-15)4-6-19-16-5-7-20-17(21-16)23-10-8-22(13-24)9-11-23/h1-3,5,7,12-13H,4,6,8-11H2,(H,19,20,21)
InChIKeyQFCXCTFTYWGLOB-UHFFFAOYSA-N
XLogP2.06
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 52.06
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-(3-chlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888142
4-[4-[2-(2-fluorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888697
4-[2-[2-(3-chlorophenyl)ethylamino]pyridine-4-carbonyl]piperazine-1-carbaldehyde
CID 109168856
2-(4-methylpiperazin-1-yl)-N-(2-phenylethyl)pyrimidin-4-amine
CID 46891062
N-[2-(4-chlorophenyl)ethyl]-2-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112897043
N-[2-(3-chlorophenyl)ethyl]-2-(2-ethylpiperidin-1-yl)pyrimidin-4-amine
CID 112900935
1-[4-[4-[2-(4-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112889003
1-[4-[4-[2-(3-chlorophenyl)ethylamino]-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915022
N-[2-(2,4-dichlorophenyl)ethyl]-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 112888143
4-N-[2-(3-chlorophenyl)ethyl]-2-N-(2-ethylphenyl)pyrimidine-2,4-diamine
CID 112901390
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
CID 112901497
4-N-[2-(3-chlorophenyl)ethyl]-2-N-[2-(2-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894599

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde (CID 112888740) is 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2nccc(NCCc3cccc(Cl)c3)n2)CC1.
What is the InChIKey of 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
The InChIKey is QFCXCTFTYWGLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN5O/c18-15-3-1-2-14(12-15)4-6-19-16-5-7-20-17(21-16)23-10-8-22(13-24)9-11-23/h1-3,5,7,12-13H,4,6,8-11H2,(H,19,20,21).
What are the key properties of 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde?
4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde has a molecular weight of 345.83 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(3-chlorophenyl)ethylamino]pyrimidin-2-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).