5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine

C25H31F2N5O2 — CID 22636923

IUPAC5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CN(C)CCF)c(F)c1
InChIInChI=1S/C25H31F2N5O2/c1-4-33-21-11-16(10-19-14-30-25(29)31-24(19)28)12-22(34-5-2)23(21)17-6-7-18(20(27)13-17)15-32(3)9-8-26/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H4,28,29,30,31)
InChIKeyAFHCZFXAODTIQJ-UHFFFAOYSA-N
MW471.55 g/mol
LogP4.24
Rot. Bonds11

About 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine

5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 22636923) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID22636923
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC Name5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine
SMILESCCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CN(C)CCF)c(F)c1
InChIInChI=1S/C25H31F2N5O2/c1-4-33-21-11-16(10-19-14-30-25(29)31-24(19)28)12-22(34-5-2)23(21)17-6-7-18(20(27)13-17)15-32(3)9-8-26/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H4,28,29,30,31)
InChIKeyAFHCZFXAODTIQJ-UHFFFAOYSA-N
XLogP4.24
TPSA99.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine (CID 22636923) is 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine is CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-c1ccc(CN(C)CCF)c(F)c1.
What is the InChIKey of 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is AFHCZFXAODTIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-4-33-21-11-16(10-19-14-30-25(29)31-24(19)28)12-22(34-5-2)23(21)17-6-7-18(20(27)13-17)15-32(3)9-8-26/h6-7,11-14H,4-5,8-10,15H2,1-3H3,(H4,28,29,30,31).
What are the key properties of 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine?
5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 471.55 g/mol, XLogP of 4.24, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-diethoxy-4-[3-fluoro-4-[[2-fluoroethyl(methyl)amino]methyl]phenyl]phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 22636923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).