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

C21H29N5O2S — CID 142745731

IUPACN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine
SMILESc1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1(8-25-9-14-27-15-10-25)13-28-19-4-2-18(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)
InChIKeyDKGDOIMTFWHBIG-UHFFFAOYSA-N
MW415.56 g/mol
LogP2.87
Rot. Bonds8

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

N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine (PubChem CID 142745731) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine
PubChem CID142745731
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine
SMILESc1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1
InChIInChI=1S/C21H29N5O2S/c1(8-25-9-14-27-15-10-25)13-28-19-4-2-18(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)
InChIKeyDKGDOIMTFWHBIG-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 N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine (CID 142745731) is N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine is c1cc(N2CCSCC2)nc(Nc2ccc(OCCCN3CCOCC3)cc2)n1.
What is the InChIKey of N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine?
The InChIKey is DKGDOIMTFWHBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1(8-25-9-14-27-15-10-25)13-28-19-4-2-18(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 N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine?
N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-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 N-[4-(3-morpholin-4-ylpropoxy)phenyl]-4-thiomorpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 142745731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).