4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde

C14H12Cl3N3O — CID 80726063

IUPAC4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl3N3O/c1-8-19-13(17)11(7-21)14(20-8)18-5-4-9-2-3-10(15)6-12(9)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20)
InChIKeyGDQZCUZRTCKGHZ-UHFFFAOYSA-N
MW344.63 g/mol
LogP4.21
Rot. Bonds5

About 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80726063) has the molecular formula C14H12Cl3N3O and a molecular weight of 344.63 g/mol. Its IUPAC name is 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80726063
Molecular FormulaC14H12Cl3N3O
Molecular Weight344.63 g/mol
Exact Mass343.00
IUPAC Name4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCCc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C14H12Cl3N3O/c1-8-19-13(17)11(7-21)14(20-8)18-5-4-9-2-3-10(15)6-12(9)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20)
InChIKeyGDQZCUZRTCKGHZ-UHFFFAOYSA-N
XLogP4.21
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.63
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-methyl-6-[2-(3-methylphenyl)ethylamino]pyrimidine-5-carbaldehyde
CID 80732797
4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
CID 80731652
4-chloro-2-methyl-6-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 114186752
4-chloro-6-(4-hydroxybutylamino)-2-methylpyrimidine-5-carbaldehyde
CID 106842900
4-chloro-6-[2-(1H-imidazol-2-yl)ethylamino]-2-methylpyrimidine-5-carbaldehyde
CID 106196793
4-chloro-2-methyl-6-[2-(1-methylimidazol-2-yl)ethylamino]pyrimidine-5-carbaldehyde
CID 80733189
4-chloro-6-(5-hydroxypentylamino)-2-methylpyrimidine-5-carbaldehyde
CID 107318334
4-chloro-6-(2-ethoxyethylamino)-2-methylpyrimidine-5-carbaldehyde
CID 80731663
4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]pyrimidine-2-carbaldehyde
CID 86615710
N-[2-(2,4-dichlorophenyl)ethyl]-2-methylpyrimidin-4-amine
CID 62786205
2-[2-(2,4-dichlorophenyl)ethylamino]-4,6-dimethylpyridine-3-carbonitrile
CID 43395438
4-chloro-2-methyl-6-[2-(trifluoromethylsulfanyl)ethylamino]pyrimidine-5-carbaldehyde
CID 114188159

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde (CID 80726063) is 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCCc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is GDQZCUZRTCKGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl3N3O/c1-8-19-13(17)11(7-21)14(20-8)18-5-4-9-2-3-10(15)6-12(9)16/h2-3,6-7H,4-5H2,1H3,(H,18,19,20).
What are the key properties of 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 344.63 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[2-(2,4-dichlorophenyl)ethylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80726063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).