4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol

C16H18ClFN4O2 — CID 146214752

IUPAC4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol
SMILESCc1cc(N2CCCOCC2c2cc(F)c(O)cc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O2/c1-9-5-15(21-16(19)20-9)22-3-2-4-24-8-13(22)10-6-12(18)14(23)7-11(10)17/h5-7,13,23H,2-4,8H2,1H3,(H2,19,20,21)
InChIKeyKFEITERYUDVJLN-UHFFFAOYSA-N
MW352.80 g/mol
LogP2.83
Rot. Bonds2

About 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol

4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol (PubChem CID 146214752) has the molecular formula C16H18ClFN4O2 and a molecular weight of 352.80 g/mol. Its IUPAC name is 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol.

Molecular Properties

Compound Name4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol
PubChem CID146214752
Molecular FormulaC16H18ClFN4O2
Molecular Weight352.80 g/mol
Exact Mass352.11
IUPAC Name4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol
SMILESCc1cc(N2CCCOCC2c2cc(F)c(O)cc2Cl)nc(N)n1
InChIInChI=1S/C16H18ClFN4O2/c1-9-5-15(21-16(19)20-9)22-3-2-4-24-8-13(22)10-6-12(18)14(23)7-11(10)17/h5-7,13,23H,2-4,8H2,1H3,(H2,19,20,21)
InChIKeyKFEITERYUDVJLN-UHFFFAOYSA-N
XLogP2.83
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.80
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol?
The IUPAC name of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol (CID 146214752) is 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol.
What is the SMILES notation for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol?
The canonical SMILES for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol is Cc1cc(N2CCCOCC2c2cc(F)c(O)cc2Cl)nc(N)n1.
What is the InChIKey of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol?
The InChIKey is KFEITERYUDVJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2/c1-9-5-15(21-16(19)20-9)22-3-2-4-24-8-13(22)10-6-12(18)14(23)7-11(10)17/h5-7,13,23H,2-4,8H2,1H3,(H2,19,20,21).
What are the key properties of 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol?
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol has a molecular weight of 352.80 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-fluorophenol is sourced from PubChem (CID 146214752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).