4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid

C23H26N4O2S — CID 46854599

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid
SMILESCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C23H26N4O2S/c1-2-3-14-24-23-26-20(25-15-17-10-6-4-7-11-17)19(22(28)29)21(27-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyUCZCXHRURVAXFV-UHFFFAOYSA-N
MW422.55 g/mol
LogP5.29
Rot. Bonds11

About 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid

4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854599) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid
PubChem CID46854599
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid
SMILESCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C23H26N4O2S/c1-2-3-14-24-23-26-20(25-15-17-10-6-4-7-11-17)19(22(28)29)21(27-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H2,24,25,26,27)
InChIKeyUCZCXHRURVAXFV-UHFFFAOYSA-N
XLogP5.29
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.55
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid (CID 46854599) is 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid is CCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid?
The InChIKey is UCZCXHRURVAXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-2-3-14-24-23-26-20(25-15-17-10-6-4-7-11-17)19(22(28)29)21(27-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,28,29)(H2,24,25,26,27).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid has a molecular weight of 422.55 g/mol, XLogP of 5.29, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-benzylsulfanyl-2-(butylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).