4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine

C28H33N5S — CID 142230861

IUPAC4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC(CNSc3cccc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C28H33N5S/c1-33(2)27-24-11-5-6-12-25(24)31-28(32-27)29-18-20-14-16-21(17-15-20)19-30-34-26-13-7-9-22-8-3-4-10-23(22)26/h3-13,20-21,30H,14-19H2,1-2H3,(H,29,31,32)
InChIKeySMLBQXAHLDBWBR-UHFFFAOYSA-N
MW471.67 g/mol
LogP6.36
Rot. Bonds8

About 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine

4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine (PubChem CID 142230861) has the molecular formula C28H33N5S and a molecular weight of 471.67 g/mol. Its IUPAC name is 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine.

Molecular Properties

Compound Name4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
PubChem CID142230861
Molecular FormulaC28H33N5S
Molecular Weight471.67 g/mol
Exact Mass471.25
IUPAC Name4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine
SMILESCN(C)c1nc(NCC2CCC(CNSc3cccc4ccccc34)CC2)nc2ccccc12
InChIInChI=1S/C28H33N5S/c1-33(2)27-24-11-5-6-12-25(24)31-28(32-27)29-18-20-14-16-21(17-15-20)19-30-34-26-13-7-9-22-8-3-4-10-23(22)26/h3-13,20-21,30H,14-19H2,1-2H3,(H,29,31,32)
InChIKeySMLBQXAHLDBWBR-UHFFFAOYSA-N
XLogP6.36
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.67
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine with MolForge

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Launch Full Analysis

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]methyl]cyclohexane-1-carboxamide
CID 68850271
tert-butyl N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]carbamate
CID 68846239
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-[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]cyclohexanecarboxamide
CID 142228752
N-butylsulfanylmethanamine;2-N-(cyclohexylmethyl)-4-N,4-N-dimethylquinazoline-2,4-diamine
CID 142228536
4-N,4-N-dimethyl-2-N-[[4-[[4-[(E)-2-phenylethenyl]phenyl]methylamino]cyclohexyl]methyl]quinazoline-2,4-diamine
CID 142230928
[4-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methylsulfamoyl]phenyl]-methoxy-oxoazanium
CID 142229870
3-chloro-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]-2-fluorobenzamide
CID 142228789
2-(cyclohexen-1-yl)-N-[[4-[[[4-(dimethylamino)quinazolin-2-yl]amino]methyl]cyclohexyl]methyl]acetamide
CID 142228886
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-propylquinazoline-2,4-diamine
CID 80765400

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The IUPAC name of 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine (CID 142230861) is 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine.
What is the SMILES notation for 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The canonical SMILES for 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine is CN(C)c1nc(NCC2CCC(CNSc3cccc4ccccc34)CC2)nc2ccccc12.
What is the InChIKey of 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
The InChIKey is SMLBQXAHLDBWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5S/c1-33(2)27-24-11-5-6-12-25(24)31-28(32-27)29-18-20-14-16-21(17-15-20)19-30-34-26-13-7-9-22-8-3-4-10-23(22)26/h3-13,20-21,30H,14-19H2,1-2H3,(H,29,31,32).
What are the key properties of 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine?
4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine has a molecular weight of 471.67 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-dimethyl-2-N-[[4-[(naphthalen-1-ylsulfanylamino)methyl]cyclohexyl]methyl]quinazoline-2,4-diamine is sourced from PubChem (CID 142230861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).