2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

C25H33F2N5O — CID 159845380

IUPAC2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3ccccc3OC(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H29F2N5O.CH4/c1-31(2)22-19-8-4-5-9-20(19)29-24(30-22)28-18-13-11-17(12-14-18)27-15-16-7-3-6-10-21(16)32-23(25)26;/h3-10,17-18,23,27H,11-15H2,1-2H3,(H,28,29,30);1H4
InChIKeyNPFOSYZKCGFCCC-UHFFFAOYSA-N
MW457.57 g/mol
LogP5.45
Rot. Bonds8

About 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane

2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (PubChem CID 159845380) has the molecular formula C25H33F2N5O and a molecular weight of 457.57 g/mol. Its IUPAC name is 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.

Molecular Properties

Compound Name2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
PubChem CID159845380
Molecular FormulaC25H33F2N5O
Molecular Weight457.57 g/mol
Exact Mass457.27
IUPAC Name2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane
SMILESC.CN(C)c1nc(NC2CCC(NCc3ccccc3OC(F)F)CC2)nc2ccccc12
InChIInChI=1S/C24H29F2N5O.CH4/c1-31(2)22-19-8-4-5-9-20(19)29-24(30-22)28-18-13-11-17(12-14-18)27-15-16-7-3-6-10-21(16)32-23(25)26;/h3-10,17-18,23,27H,11-15H2,1-2H3,(H,28,29,30);1H4
InChIKeyNPFOSYZKCGFCCC-UHFFFAOYSA-N
XLogP5.45
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The IUPAC name of 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane (CID 159845380) is 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane.
What is the SMILES notation for 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The canonical SMILES for 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is C.CN(C)c1nc(NC2CCC(NCc3ccccc3OC(F)F)CC2)nc2ccccc12.
What is the InChIKey of 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
The InChIKey is NPFOSYZKCGFCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O.CH4/c1-31(2)22-19-8-4-5-9-20(19)29-24(30-22)28-18-13-11-17(12-14-18)27-15-16-7-3-6-10-21(16)32-23(25)26;/h3-10,17-18,23,27H,11-15H2,1-2H3,(H,28,29,30);1H4.
What are the key properties of 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane?
2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane has a molecular weight of 457.57 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[[2-(difluoromethoxy)phenyl]methylamino]cyclohexyl]-4-N,4-N-dimethylquinazoline-2,4-diamine;methane is sourced from PubChem (CID 159845380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).