4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine

C23H20F3N5OS — CID 142229434

IUPAC4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(Nc2ccc(NSc3ccccc3OC(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C23H20F3N5OS/c1-31(2)21-17-7-3-4-8-18(17)28-22(29-21)27-15-11-13-16(14-12-15)30-33-20-10-6-5-9-19(20)32-23(24,25)26/h3-14,30H,1-2H3,(H,27,28,29)
InChIKeyIJVIFMJKIYFVFW-UHFFFAOYSA-N
MW471.51 g/mol
LogP6.46
Rot. Bonds7

About 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine

4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine (PubChem CID 142229434) has the molecular formula C23H20F3N5OS and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine
PubChem CID142229434
Molecular FormulaC23H20F3N5OS
Molecular Weight471.51 g/mol
Exact Mass471.13
IUPAC Name4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(Nc2ccc(NSc3ccccc3OC(F)(F)F)cc2)nc2ccccc12
InChIInChI=1S/C23H20F3N5OS/c1-31(2)21-17-7-3-4-8-18(17)28-22(29-21)27-15-11-13-16(14-12-15)30-33-20-10-6-5-9-19(20)32-23(24,25)26/h3-14,30H,1-2H3,(H,27,28,29)
InChIKeyIJVIFMJKIYFVFW-UHFFFAOYSA-N
XLogP6.46
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.51
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 163916490
4-[[4-(dimethylamino)quinazolin-2-yl]amino]benzamide
CID 50944573
4-N,4-N-dimethyl-2-N-pyridin-3-ylquinazoline-2,4-diamine
CID 71691122
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
N-[3-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]acetamide;hydrochloride
CID 52995658
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230861
4-N,4-N-dimethyl-2-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)quinazoline-2,4-diamine
CID 166368992
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-4-methyl-2-phenylpyrimidine-5-carboxamide;methane
CID 161130058
N-[4-[[4-(dimethylamino)quinazolin-2-yl]amino]phenyl]-2-thiophen-2-yl-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
CID 162316364
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]phenyl]-2-(trifluoromethoxy)benzamide
CID 122287334

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine (CID 142229434) is 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine is CN(C)c1nc(Nc2ccc(NSc3ccccc3OC(F)(F)F)cc2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine?
The InChIKey is IJVIFMJKIYFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5OS/c1-31(2)21-17-7-3-4-8-18(17)28-22(29-21)27-15-11-13-16(14-12-15)30-33-20-10-6-5-9-19(20)32-23(24,25)26/h3-14,30H,1-2H3,(H,27,28,29).
What are the key properties of 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine?
4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine has a molecular weight of 471.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142229434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).