4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid

C23H25N3O2S2 — CID 11561245

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C23H25N3O2S2/c1-2-3-14-29-23-25-20(24-15-17-10-6-4-7-11-17)19(22(27)28)21(26-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyCDYDAAJLMKKNFH-UHFFFAOYSA-N
MW439.61 g/mol
LogP5.97
Rot. Bonds11

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

4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 11561245) has the molecular formula C23H25N3O2S2 and a molecular weight of 439.61 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid
PubChem CID11561245
Molecular FormulaC23H25N3O2S2
Molecular Weight439.61 g/mol
Exact Mass439.14
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C23H25N3O2S2/c1-2-3-14-29-23-25-20(24-15-17-10-6-4-7-11-17)19(22(27)28)21(26-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyCDYDAAJLMKKNFH-UHFFFAOYSA-N
XLogP5.97
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid (CID 11561245) is 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid is CCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is CDYDAAJLMKKNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2S2/c1-2-3-14-29-23-25-20(24-15-17-10-6-4-7-11-17)19(22(27)28)21(26-23)30-16-18-12-8-5-9-13-18/h4-13H,2-3,14-16H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 439.61 g/mol, XLogP of 5.97, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-6-benzylsulfanyl-2-butylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 11561245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).