4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine

C18H23FN4O — CID 146193634

IUPAC4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(F)c([C@@H]2CCCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C18H23FN4O/c1-12-10-17(22-18(20)21-12)23-9-5-3-4-6-16(23)14-11-13(24-2)7-8-15(14)19/h7-8,10-11,16H,3-6,9H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyOTTONQGXJMDMDE-INIZCTEOSA-N
MW330.41 g/mol
LogP3.64
Rot. Bonds3

About 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine

4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193634) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
PubChem CID146193634
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(F)c([C@@H]2CCCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C18H23FN4O/c1-12-10-17(22-18(20)21-12)23-9-5-3-4-6-16(23)14-11-13(24-2)7-8-15(14)19/h7-8,10-11,16H,3-6,9H2,1-2H3,(H2,20,21,22)/t16-/m0/s1
InChIKeyOTTONQGXJMDMDE-INIZCTEOSA-N
XLogP3.64
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine (CID 146193634) is 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine is COc1ccc(F)c([C@@H]2CCCCCN2c2cc(C)nc(N)n2)c1.
What is the InChIKey of 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
The InChIKey is OTTONQGXJMDMDE-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-12-10-17(22-18(20)21-12)23-9-5-3-4-6-16(23)14-11-13(24-2)7-8-15(14)19/h7-8,10-11,16H,3-6,9H2,1-2H3,(H2,20,21,22)/t16-/m0/s1.
What are the key properties of 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine?
4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine has a molecular weight of 330.41 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).