3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione

C19H18F6N4O3 — CID 25339701

IUPAC3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)n2C
InChIInChI=1S/C19H18F6N4O3/c1-3-4-9-29-14-12(15(30)27-17(29)31)28(2)13(26-14)10-5-7-11(8-6-10)32-19(24,25)16(20)18(21,22)23/h5-8,16H,3-4,9H2,1-2H3,(H,27,30,31)/t16-/m0/s1
InChIKeyIUQHQKIFOKXDED-INIZCTEOSA-N
MW464.37 g/mol
LogP3.76
Rot. Bonds7

About 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione

3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione (PubChem CID 25339701) has the molecular formula C19H18F6N4O3 and a molecular weight of 464.37 g/mol. Its IUPAC name is 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
PubChem CID25339701
Molecular FormulaC19H18F6N4O3
Molecular Weight464.37 g/mol
Exact Mass464.13
IUPAC Name3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)n2C
InChIInChI=1S/C19H18F6N4O3/c1-3-4-9-29-14-12(15(30)27-17(29)31)28(2)13(26-14)10-5-7-11(8-6-10)32-19(24,25)16(20)18(21,22)23/h5-8,16H,3-4,9H2,1-2H3,(H,27,30,31)/t16-/m0/s1
InChIKeyIUQHQKIFOKXDED-INIZCTEOSA-N
XLogP3.76
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione with MolForge

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Related Compounds

3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione
CID 171772624
3-butyl-8-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylpurine-2,6-dione
CID 55400331
8-[[3,5-bis(trifluoromethyl)phenoxy]methyl]-3-butyl-7-methylpurine-2,6-dione
CID 60612527
3-butyl-7-ethyl-8-(4-nitrophenyl)purine-2,6-dione
CID 3879767
8-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-butyl-7-methylpurine-2,6-dione
CID 55393946
8-[4-[2-fluoro-4-(trifluoromethoxy)phenoxy]phenyl]-3-(2-hydroxypropyl)-7-methylpurine-2,6-dione
CID 171772567
8-(1-aminoethyl)-3-butyl-7-methylpurine-2,6-dione
CID 82464143
7-butyl-3-propyl-8-thiophen-3-ylpurine-2,6-dione
CID 2999237
3-butyl-7-methyl-8-(2-morpholin-4-ylpyrimidin-5-yl)purine-2,6-dione
CID 52672405
3-butyl-7-ethyl-8-(3-phenoxyphenyl)purine-2,6-dione
CID 167806457
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl 4-propan-2-ylbenzoate
CID 7506476

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione (CID 25339701) is 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(OC(F)(F)[C@@H](F)C(F)(F)F)cc1)n2C.
What is the InChIKey of 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione?
The InChIKey is IUQHQKIFOKXDED-INIZCTEOSA-N. The full InChI is InChI=1S/C19H18F6N4O3/c1-3-4-9-29-14-12(15(30)27-17(29)31)28(2)13(26-14)10-5-7-11(8-6-10)32-19(24,25)16(20)18(21,22)23/h5-8,16H,3-4,9H2,1-2H3,(H,27,30,31)/t16-/m0/s1.
What are the key properties of 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione?
3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione has a molecular weight of 464.37 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[4-[(2R)-1,1,2,3,3,3-hexafluoropropoxy]phenyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 25339701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).