2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine

C23H25F3N4O — CID 46220480

IUPAC2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine
SMILESCCN(CC)CCOc1ccc(-c2ncc(F)c(NCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C23H25F3N4O/c1-3-30(4-2)11-12-31-19-9-6-16(7-10-19)22-28-15-21(26)23(29-22)27-14-17-5-8-18(24)13-20(17)25/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,28,29)
InChIKeyQWIZBXCRZIVLRC-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.89
Rot. Bonds10

About 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine

2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine (PubChem CID 46220480) has the molecular formula C23H25F3N4O and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine
PubChem CID46220480
Molecular FormulaC23H25F3N4O
Molecular Weight430.47 g/mol
Exact Mass430.20
IUPAC Name2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine
SMILESCCN(CC)CCOc1ccc(-c2ncc(F)c(NCc3ccc(F)cc3F)n2)cc1
InChIInChI=1S/C23H25F3N4O/c1-3-30(4-2)11-12-31-19-9-6-16(7-10-19)22-28-15-21(26)23(29-22)27-14-17-5-8-18(24)13-20(17)25/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,28,29)
InChIKeyQWIZBXCRZIVLRC-UHFFFAOYSA-N
XLogP4.89
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine?
The IUPAC name of 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine (CID 46220480) is 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine.
What is the SMILES notation for 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine?
The canonical SMILES for 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine is CCN(CC)CCOc1ccc(-c2ncc(F)c(NCc3ccc(F)cc3F)n2)cc1.
What is the InChIKey of 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine?
The InChIKey is QWIZBXCRZIVLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O/c1-3-30(4-2)11-12-31-19-9-6-16(7-10-19)22-28-15-21(26)23(29-22)27-14-17-5-8-18(24)13-20(17)25/h5-10,13,15H,3-4,11-12,14H2,1-2H3,(H,27,28,29).
What are the key properties of 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine?
2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine has a molecular weight of 430.47 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(diethylamino)ethoxy]phenyl]-N-[(2,4-difluorophenyl)methyl]-5-fluoropyrimidin-4-amine is sourced from PubChem (CID 46220480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).