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

C18H21Cl2N5O — CID 112914534

IUPAC4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H21Cl2N5O/c1-13-10-17(25-8-6-24(12-26)7-9-25)23-18(22-13)21-5-4-14-2-3-15(19)11-16(14)20/h2-3,10-12H,4-9H2,1H3,(H,21,22,23)
InChIKeyLIRQWSOPCFKLFI-UHFFFAOYSA-N
MW394.31 g/mol
LogP3.02
Rot. Bonds6

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

4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (PubChem CID 112914534) has the molecular formula C18H21Cl2N5O and a molecular weight of 394.31 g/mol. Its IUPAC name is 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
PubChem CID112914534
Molecular FormulaC18H21Cl2N5O
Molecular Weight394.31 g/mol
Exact Mass393.11
IUPAC Name4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
SMILESCc1cc(N2CCN(C=O)CC2)nc(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C18H21Cl2N5O/c1-13-10-17(25-8-6-24(12-26)7-9-25)23-18(22-13)21-5-4-14-2-3-15(19)11-16(14)20/h2-3,10-12H,4-9H2,1H3,(H,21,22,23)
InChIKeyLIRQWSOPCFKLFI-UHFFFAOYSA-N
XLogP3.02
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 53.02
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]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910046
4-[2-(2,5-dichloroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914627
4-[6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858266
4-[2-(butylamino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112908286
4-[2-[2-(cyclohexen-1-yl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112911190
4-[2-[2-(3-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914496
4-[2-(5-chloro-2-methoxyanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914573
1-[4-[2-[2-(4-chlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914848
N-[2-(2-fluorophenyl)ethyl]-4-methyl-6-pyrrolidin-1-ylpyrimidin-2-amine
CID 112909263
4-N-benzyl-2-N-[2-(2,4-dichlorophenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112915519
N-[2-(2-fluorophenyl)ethyl]-4-methyl-6-piperidin-1-ylpyrimidin-2-amine
CID 112910002
4-[2-(3,4-difluoroanilino)-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112914641

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde (CID 112914534) is 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is Cc1cc(N2CCN(C=O)CC2)nc(NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
The InChIKey is LIRQWSOPCFKLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O/c1-13-10-17(25-8-6-24(12-26)7-9-25)23-18(22-13)21-5-4-14-2-3-15(19)11-16(14)20/h2-3,10-12H,4-9H2,1H3,(H,21,22,23).
What are the key properties of 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde?
4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde has a molecular weight of 394.31 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,4-dichlorophenyl)ethylamino]-6-methylpyrimidin-4-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112914534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).