3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol

C18H24N4O2 — CID 146214854

IUPAC3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)cc1[C@@H]1CCCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C18H24N4O2/c1-12-10-17(21-18(19)20-12)22-9-5-3-4-6-15(22)14-11-13(23)7-8-16(14)24-2/h7-8,10-11,15,23H,3-6,9H2,1-2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyOBNJDIIHYHWBKG-HNNXBMFYSA-N
MW328.42 g/mol
LogP3.20
Rot. Bonds3

About 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol

3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol (PubChem CID 146214854) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol.

Molecular Properties

Compound Name3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
PubChem CID146214854
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
SMILESCOc1ccc(O)cc1[C@@H]1CCCCCN1c1cc(C)nc(N)n1
InChIInChI=1S/C18H24N4O2/c1-12-10-17(21-18(19)20-12)22-9-5-3-4-6-15(22)14-11-13(23)7-8-16(14)24-2/h7-8,10-11,15,23H,3-6,9H2,1-2H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyOBNJDIIHYHWBKG-HNNXBMFYSA-N
XLogP3.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2R)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146193661
4-[(2R)-2-(2-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193903
methyl 3-[1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxybenzoate
CID 146215409
4-[2-(2,5-dimethoxy-4-pyridinyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193899
4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193634
4-[(2R)-2-(2-chloro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193610
4-methyl-6-[2-(2-methylphenyl)azepan-1-yl]pyrimidin-2-amine
CID 146215377
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193690
4-[(2R)-2-(2-cyclopropyl-4-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146214825
4-[2-(2-ethyl-5-fluorophenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 167006672
2-(methoxymethyl)-4-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-6-methylpyrimidine
CID 119032937
[1-(2-amino-6-methylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 112726024

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol?
The IUPAC name of 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol (CID 146214854) is 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol.
What is the SMILES notation for 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol?
The canonical SMILES for 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol is COc1ccc(O)cc1[C@@H]1CCCCCN1c1cc(C)nc(N)n1.
What is the InChIKey of 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol?
The InChIKey is OBNJDIIHYHWBKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-12-10-17(21-18(19)20-12)22-9-5-3-4-6-15(22)14-11-13(23)7-8-16(14)24-2/h7-8,10-11,15,23H,3-6,9H2,1-2H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol?
3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol has a molecular weight of 328.42 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol is sourced from PubChem (CID 146214854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).