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

C27H33N3O2S2 — CID 11504194

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C27H33N3O2S2/c1-2-3-4-5-6-13-18-33-27-29-24(28-19-21-14-9-7-10-15-21)23(26(31)32)25(30-27)34-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,13,18-20H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyUKBQVAKIOQFUCV-UHFFFAOYSA-N
MW495.71 g/mol
LogP7.53
Rot. Bonds15

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

4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid (PubChem CID 11504194) has the molecular formula C27H33N3O2S2 and a molecular weight of 495.71 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid
PubChem CID11504194
Molecular FormulaC27H33N3O2S2
Molecular Weight495.71 g/mol
Exact Mass495.20
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid
SMILESCCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C27H33N3O2S2/c1-2-3-4-5-6-13-18-33-27-29-24(28-19-21-14-9-7-10-15-21)23(26(31)32)25(30-27)34-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,13,18-20H2,1H3,(H,31,32)(H,28,29,30)
InChIKeyUKBQVAKIOQFUCV-UHFFFAOYSA-N
XLogP7.53
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 57.53
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-octylsulfanylpyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid (CID 11504194) is 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid is CCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid?
The InChIKey is UKBQVAKIOQFUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S2/c1-2-3-4-5-6-13-18-33-27-29-24(28-19-21-14-9-7-10-15-21)23(26(31)32)25(30-27)34-20-22-16-11-8-12-17-22/h7-12,14-17H,2-6,13,18-20H2,1H3,(H,31,32)(H,28,29,30).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-octylsulfanylpyrimidine-5-carboxylic acid has a molecular weight of 495.71 g/mol, XLogP of 7.53, 15 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-octylsulfanylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 11504194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).