4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

C17H19Cl2N5O — CID 112858266

IUPAC4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(NCCc3ccc(Cl)cc3Cl)ncn2)CC1
InChIInChI=1S/C17H19Cl2N5O/c18-14-2-1-13(15(19)9-14)3-4-20-16-10-17(22-11-21-16)24-7-5-23(12-25)6-8-24/h1-2,9-12H,3-8H2,(H,20,21,22)
InChIKeyQPBRXOFXVVBQOA-UHFFFAOYSA-N
MW380.28 g/mol
LogP2.72
Rot. Bonds6

About 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde

4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112858266) has the molecular formula C17H19Cl2N5O and a molecular weight of 380.28 g/mol. Its IUPAC name is 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112858266
Molecular FormulaC17H19Cl2N5O
Molecular Weight380.28 g/mol
Exact Mass379.10
IUPAC Name4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(c2cc(NCCc3ccc(Cl)cc3Cl)ncn2)CC1
InChIInChI=1S/C17H19Cl2N5O/c18-14-2-1-13(15(19)9-14)3-4-20-16-10-17(22-11-21-16)24-7-5-23(12-25)6-8-24/h1-2,9-12H,3-8H2,(H,20,21,22)
InChIKeyQPBRXOFXVVBQOA-UHFFFAOYSA-N
XLogP2.72
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.28
LogP ≤ 52.72
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-(2,4-dichlorophenyl)ethyl]-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 112855709
N-[2-(2,4-dichlorophenyl)ethyl]-6-piperidin-1-ylpyrimidin-4-amine
CID 112856076
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914534
4-[6-[2-(1H-indol-3-yl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858233
4-[6-(2-methoxyethylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112856656
4-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine
CID 78929904
4-[6-(prop-2-enylamino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112854888
4-[6-(5-chloro-2-methoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858305
N-[2-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidin-4-amine
CID 61224338
N-[2-(2,4-dichlorophenyl)ethyl]-6-methoxypyrimidin-4-amine
CID 66327625
4-N-cyclopentyl-6-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidine-4,6-diamine
CID 112855896
2-(azepan-1-yl)-N-[2-(2,4-dichlorophenyl)ethyl]pyrimidin-4-amine
CID 112901497

Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112858266) is 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is O=CN1CCN(c2cc(NCCc3ccc(Cl)cc3Cl)ncn2)CC1.
What is the InChIKey of 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is QPBRXOFXVVBQOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O/c18-14-2-1-13(15(19)9-14)3-4-20-16-10-17(22-11-21-16)24-7-5-23(12-25)6-8-24/h1-2,9-12H,3-8H2,(H,20,21,22).
What are the key properties of 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 380.28 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112858266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).