4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

C21H29N5OS2 — CID 142745758

IUPAC4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H29N5OS2/c1(8-25-9-14-28-15-10-25)13-27-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-11-16-29-17-12-26/h2-7H,1,8-17H2,(H,22,23,24)
InChIKeyMREGCNLIHMNWOP-UHFFFAOYSA-N
MW431.63 g/mol
LogP3.59
Rot. Bonds8

About 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine

4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 142745758) has the molecular formula C21H29N5OS2 and a molecular weight of 431.63 g/mol. Its IUPAC name is 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID142745758
Molecular FormulaC21H29N5OS2
Molecular Weight431.63 g/mol
Exact Mass431.18
IUPAC Name4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H29N5OS2/c1(8-25-9-14-28-15-10-25)13-27-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-11-16-29-17-12-26/h2-7H,1,8-17H2,(H,22,23,24)
InChIKeyMREGCNLIHMNWOP-UHFFFAOYSA-N
XLogP3.59
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.63
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine 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-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 142745758) is 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is c1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1.
What is the InChIKey of 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is MREGCNLIHMNWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5OS2/c1(8-25-9-14-28-15-10-25)13-27-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-11-16-29-17-12-26/h2-7H,1,8-17H2,(H,22,23,24).
What are the key properties of 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 431.63 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-thiomorpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142745758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).