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

C26H32N4O2S — CID 46854600

IUPAC4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid
SMILESCCCCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C26H32N4O2S/c1-2-3-4-5-12-17-27-26-29-23(28-18-20-13-8-6-9-14-20)22(25(31)32)24(30-26)33-19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeySHOPVBFKACGBAB-UHFFFAOYSA-N
MW464.64 g/mol
LogP6.46
Rot. Bonds14

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

4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid (PubChem CID 46854600) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid
PubChem CID46854600
Molecular FormulaC26H32N4O2S
Molecular Weight464.64 g/mol
Exact Mass464.22
IUPAC Name4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid
SMILESCCCCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
InChIInChI=1S/C26H32N4O2S/c1-2-3-4-5-12-17-27-26-29-23(28-18-20-13-8-6-9-14-20)22(25(31)32)24(30-26)33-19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,31,32)(H2,27,28,29,30)
InChIKeySHOPVBFKACGBAB-UHFFFAOYSA-N
XLogP6.46
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 56.46
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-(heptylamino)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-(heptylamino)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid (CID 46854600) is 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid is CCCCCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1.
What is the InChIKey of 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid?
The InChIKey is SHOPVBFKACGBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-2-3-4-5-12-17-27-26-29-23(28-18-20-13-8-6-9-14-20)22(25(31)32)24(30-26)33-19-21-15-10-7-11-16-21/h6-11,13-16H,2-5,12,17-19H2,1H3,(H,31,32)(H2,27,28,29,30).
What are the key properties of 4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid?
4-(benzylamino)-6-benzylsulfanyl-2-(heptylamino)pyrimidine-5-carboxylic acid has a molecular weight of 464.64 g/mol, XLogP of 6.46, 14 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-(heptylamino)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 46854600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).