4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde

C13H11Cl2N3O — CID 80731652

IUPAC4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2ccccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O/c1-8-17-12(15)10(7-19)13(18-8)16-6-9-4-2-3-5-11(9)14/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyUPRYMYHMYVADSO-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.52
Rot. Bonds4

About 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde

4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde (PubChem CID 80731652) has the molecular formula C13H11Cl2N3O and a molecular weight of 296.16 g/mol. Its IUPAC name is 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
PubChem CID80731652
Molecular FormulaC13H11Cl2N3O
Molecular Weight296.16 g/mol
Exact Mass295.03
IUPAC Name4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde
SMILESCc1nc(Cl)c(C=O)c(NCc2ccccc2Cl)n1
InChIInChI=1S/C13H11Cl2N3O/c1-8-17-12(15)10(7-19)13(18-8)16-6-9-4-2-3-5-11(9)14/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyUPRYMYHMYVADSO-UHFFFAOYSA-N
XLogP3.52
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The IUPAC name of 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde (CID 80731652) is 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde.
What is the SMILES notation for 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The canonical SMILES for 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde is Cc1nc(Cl)c(C=O)c(NCc2ccccc2Cl)n1.
What is the InChIKey of 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
The InChIKey is UPRYMYHMYVADSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O/c1-8-17-12(15)10(7-19)13(18-8)16-6-9-4-2-3-5-11(9)14/h2-5,7H,6H2,1H3,(H,16,17,18).
What are the key properties of 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde?
4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde has a molecular weight of 296.16 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(2-chlorophenyl)methylamino]-2-methylpyrimidine-5-carbaldehyde is sourced from PubChem (CID 80731652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).