2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde

C12H11ClN4O — CID 102389136

IUPAC2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(NCc2ccccc2)n1
InChIInChI=1S/C12H11ClN4O/c13-10-9(7-18)11(17-12(14)16-10)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17)
InChIKeyFUHAOVSRXRVQGI-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.14
Rot. Bonds4

About 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde

2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde (PubChem CID 102389136) has the molecular formula C12H11ClN4O and a molecular weight of 262.70 g/mol. Its IUPAC name is 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde.

Molecular Properties

Compound Name2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde
PubChem CID102389136
Molecular FormulaC12H11ClN4O
Molecular Weight262.70 g/mol
Exact Mass262.06
IUPAC Name2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde
SMILESNc1nc(Cl)c(C=O)c(NCc2ccccc2)n1
InChIInChI=1S/C12H11ClN4O/c13-10-9(7-18)11(17-12(14)16-10)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17)
InChIKeyFUHAOVSRXRVQGI-UHFFFAOYSA-N
XLogP2.14
TPSA80.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.14
H-Bond Donors ≤ 52
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-(benzylamino)-6-chloropyrimidine-5-carbaldehyde?
The IUPAC name of 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde (CID 102389136) is 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde.
What is the SMILES notation for 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde?
The canonical SMILES for 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde is Nc1nc(Cl)c(C=O)c(NCc2ccccc2)n1.
What is the InChIKey of 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde?
The InChIKey is FUHAOVSRXRVQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O/c13-10-9(7-18)11(17-12(14)16-10)15-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,14,15,16,17).
What are the key properties of 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde?
2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde has a molecular weight of 262.70 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(benzylamino)-6-chloropyrimidine-5-carbaldehyde is sourced from PubChem (CID 102389136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).