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

C21H29N5O2S — CID 142745759

IUPAC4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1cc(N2CCOCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1(8-25-11-16-29-17-12-25)13-28-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-9-14-27-15-10-26/h2-7H,1,8-17H2,(H,22,23,24)
InChIKeyQGTMEAFAXPBQQQ-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.87
Rot. Bonds8

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

4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (PubChem CID 142745759) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound Name4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
PubChem CID142745759
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC Name4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine
SMILESc1cc(N2CCOCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1(8-25-11-16-29-17-12-25)13-28-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-9-14-27-15-10-26/h2-7H,1,8-17H2,(H,22,23,24)
InChIKeyQGTMEAFAXPBQQQ-UHFFFAOYSA-N
XLogP2.87
TPSA62.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine (CID 142745759) is 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is c1cc(N2CCOCC2)nc(Nc2ccc(OCCCN3CCSCC3)cc2)n1.
What is the InChIKey of 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
The InChIKey is QGTMEAFAXPBQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1(8-25-11-16-29-17-12-25)13-28-19-4-2-18(3-5-19)23-21-22-7-6-20(24-21)26-9-14-27-15-10-26/h2-7H,1,8-17H2,(H,22,23,24).
What are the key properties of 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine?
4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine has a molecular weight of 415.56 g/mol, XLogP of 2.87, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-N-[4-(3-thiomorpholin-4-ylpropoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 142745759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).