N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine

C23H26F2N4O2 — CID 25195612

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C23H26F2N4O2/c1-3-29(4-2)13-14-30-20-11-7-19(8-12-20)28-23-26-15-18(16-27-23)17-5-9-21(10-6-17)31-22(24)25/h5-12,15-16,22H,3-4,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLLYGZUJJDAOTQL-UHFFFAOYSA-N
MW428.48 g/mol
LogP5.21
Rot. Bonds11

About N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine

N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine (PubChem CID 25195612) has the molecular formula C23H26F2N4O2 and a molecular weight of 428.48 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
PubChem CID25195612
Molecular FormulaC23H26F2N4O2
Molecular Weight428.48 g/mol
Exact Mass428.20
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine
SMILESCCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1
InChIInChI=1S/C23H26F2N4O2/c1-3-29(4-2)13-14-30-20-11-7-19(8-12-20)28-23-26-15-18(16-27-23)17-5-9-21(10-6-17)31-22(24)25/h5-12,15-16,22H,3-4,13-14H2,1-2H3,(H,26,27,28)
InChIKeyLLYGZUJJDAOTQL-UHFFFAOYSA-N
XLogP5.21
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine (CID 25195612) is N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine is CCN(CC)CCOc1ccc(Nc2ncc(-c3ccc(OC(F)F)cc3)cn2)cc1.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine?
The InChIKey is LLYGZUJJDAOTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N4O2/c1-3-29(4-2)13-14-30-20-11-7-19(8-12-20)28-23-26-15-18(16-27-23)17-5-9-21(10-6-17)31-22(24)25/h5-12,15-16,22H,3-4,13-14H2,1-2H3,(H,26,27,28).
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine?
N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine has a molecular weight of 428.48 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-5-[4-(difluoromethoxy)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 25195612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).