4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C17H20ClFN4O2 — CID 146214927

IUPAC4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H20ClFN4O2/c1-10-6-16(22-17(20)21-10)23-4-3-5-25-9-14(23)11-7-13(19)15(24-2)8-12(11)18/h6-8,14H,3-5,9H2,1-2H3,(H2,20,21,22)
InChIKeyHQKLJAAYUGXMBZ-UHFFFAOYSA-N
MW366.82 g/mol
LogP3.14
Rot. Bonds3

About 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146214927) has the molecular formula C17H20ClFN4O2 and a molecular weight of 366.82 g/mol. Its IUPAC name is 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146214927
Molecular FormulaC17H20ClFN4O2
Molecular Weight366.82 g/mol
Exact Mass366.13
IUPAC Name4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1F
InChIInChI=1S/C17H20ClFN4O2/c1-10-6-16(22-17(20)21-10)23-4-3-5-25-9-14(23)11-7-13(19)15(24-2)8-12(11)18/h6-8,14H,3-5,9H2,1-2H3,(H2,20,21,22)
InChIKeyHQKLJAAYUGXMBZ-UHFFFAOYSA-N
XLogP3.14
TPSA73.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.82
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146214927) is 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COc1cc(Cl)c(C2COCCCN2c2cc(C)nc(N)n2)cc1F.
What is the InChIKey of 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is HQKLJAAYUGXMBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClFN4O2/c1-10-6-16(22-17(20)21-10)23-4-3-5-25-9-14(23)11-7-13(19)15(24-2)8-12(11)18/h6-8,14H,3-5,9H2,1-2H3,(H2,20,21,22).
What are the key properties of 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 366.82 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-chloro-5-fluoro-4-methoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146214927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).