2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde

C18H15ClN4O — CID 102389139

IUPAC2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C18H15ClN4O/c19-16-15(12-24)17(22-18(20)21-16)23(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,20,21,22)
InChIKeyYMVXECRIGSWYNH-UHFFFAOYSA-N
MW338.80 g/mol
LogP3.86
Rot. Bonds5

About 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde

2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 102389139) has the molecular formula C18H15ClN4O and a molecular weight of 338.80 g/mol. Its IUPAC name is 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde
PubChem CID102389139
Molecular FormulaC18H15ClN4O
Molecular Weight338.80 g/mol
Exact Mass338.09
IUPAC Name2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(N(Cc2ccccc2)c2ccccc2)n1
InChIInChI=1S/C18H15ClN4O/c19-16-15(12-24)17(22-18(20)21-16)23(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,20,21,22)
InChIKeyYMVXECRIGSWYNH-UHFFFAOYSA-N
XLogP3.86
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.80
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde (CID 102389139) is 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde is Nc1nc(Cl)c(C=O)c(N(Cc2ccccc2)c2ccccc2)n1.
What is the InChIKey of 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is YMVXECRIGSWYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O/c19-16-15(12-24)17(22-18(20)21-16)23(14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H2,20,21,22).
What are the key properties of 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde?
2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 338.80 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(N-benzylanilino)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 102389139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).