2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine

C23H23N5OS — CID 155547385

IUPAC2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
SMILESc1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1
InChIInChI=1S/C23H23N5OS/c1-2-6-21-20(5-1)22(24-16-19-4-3-15-30-19)27-23(26-21)25-17-7-9-18(10-8-17)28-11-13-29-14-12-28/h1-10,15H,11-14,16H2,(H2,24,25,26,27)
InChIKeyWZHUSGVNWCEPTJ-UHFFFAOYSA-N
MW417.54 g/mol
LogP4.88
Rot. Bonds6

About 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine

2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine (PubChem CID 155547385) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
PubChem CID155547385
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine
SMILESc1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1
InChIInChI=1S/C23H23N5OS/c1-2-6-21-20(5-1)22(24-16-19-4-3-15-30-19)27-23(26-21)25-17-7-9-18(10-8-17)28-11-13-29-14-12-28/h1-10,15H,11-14,16H2,(H2,24,25,26,27)
InChIKeyWZHUSGVNWCEPTJ-UHFFFAOYSA-N
XLogP4.88
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine (CID 155547385) is 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine is c1csc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc3ccccc23)c1.
What is the InChIKey of 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
The InChIKey is WZHUSGVNWCEPTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-2-6-21-20(5-1)22(24-16-19-4-3-15-30-19)27-23(26-21)25-17-7-9-18(10-8-17)28-11-13-29-14-12-28/h1-10,15H,11-14,16H2,(H2,24,25,26,27).
What are the key properties of 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine?
2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine has a molecular weight of 417.54 g/mol, XLogP of 4.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-morpholin-4-ylphenyl)-4-N-(thiophen-2-ylmethyl)quinazoline-2,4-diamine is sourced from PubChem (CID 155547385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).