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

C25H30F3N5OS — CID 163916490

IUPAC4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC(CNSc3ccccc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H30F3N5OS/c1-33(2)23-19-7-3-4-8-20(19)31-24(32-23)29-15-17-11-13-18(14-12-17)16-30-35-22-10-6-5-9-21(22)34-25(26,27)28/h3-10,17-18,30H,11-16H2,1-2H3,(H,29,31,32)
InChIKeyQWRZJLAFLSOAHY-UHFFFAOYSA-N
MW505.61 g/mol
LogP6.11
Rot. Bonds9

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

4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine (PubChem CID 163916490) has the molecular formula C25H30F3N5OS and a molecular weight of 505.61 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
PubChem CID163916490
Molecular FormulaC25H30F3N5OS
Molecular Weight505.61 g/mol
Exact Mass505.21
IUPAC Name4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC(CNSc3ccccc3OC(F)(F)F)CC2)nc2ccccc12
InChIInChI=1S/C25H30F3N5OS/c1-33(2)23-19-7-3-4-8-20(19)31-24(32-23)29-15-17-11-13-18(14-12-17)16-30-35-22-10-6-5-9-21(22)34-25(26,27)28/h3-10,17-18,30H,11-16H2,1-2H3,(H,29,31,32)
InChIKeyQWRZJLAFLSOAHY-UHFFFAOYSA-N
XLogP6.11
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 56.11
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]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine with MolForge

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Related Compounds

4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230861
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-methyl-2-(trifluoromethoxy)benzenesulfonamide
CID 59818434
4-N,4-N-dimethyl-2-N-[4-[[2-(trifluoromethoxy)phenyl]sulfanylamino]phenyl]quinazoline-2,4-diamine
CID 142229434
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-(trifluoromethoxy)benzamide
CID 10228060
4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexane-1-carboxamide
CID 68850271
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
N-[[4-[[4-(dimethylamino)quinazolin-2-yl]amino]cyclohexyl]methyl]-2-[2-(trifluoromethoxy)phenyl]acetamide;hydrochloride
CID 68847499
N-[[4-[[[4-[ethyl(methyl)amino]quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-4-(trifluoromethoxy)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 158809613
4-N,4-N-dimethyl-2-N-[[4-[[(5-methyl-2,3-dihydro-1H-imidazol-4-yl)methylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142229651
N,N-dimethyl-2-[3-[4-[[[2-(trifluoromethoxy)phenyl]methylamino]methyl]cyclohexyl]propyl]quinazolin-4-amine
CID 162599108
N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 142228779
N-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine (CID 163916490) is 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine is CN(C)c1nc(NCC2CCC(CNSc3ccccc3OC(F)(F)F)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The InChIKey is QWRZJLAFLSOAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5OS/c1-33(2)23-19-7-3-4-8-20(19)31-24(32-23)29-15-17-11-13-18(14-12-17)16-30-35-22-10-6-5-9-21(22)34-25(26,27)28/h3-10,17-18,30H,11-16H2,1-2H3,(H,29,31,32).
What are the key properties of 4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
4-N,4-N-dimethyl-2-N-[[4-[[[2-(trifluoromethoxy)phenyl]sulfanylamino]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine has a molecular weight of 505.61 g/mol, XLogP of 6.11, 9 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]methyl]cyclohexyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 163916490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).