4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H24N4O3 — CID 146193690

IUPAC4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(OC)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C18H24N4O3/c1-12-9-17(21-18(19)20-12)22-7-4-8-25-11-15(22)14-10-13(23-2)5-6-16(14)24-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyGYJKUIZPPLCAEG-HNNXBMFYSA-N
MW344.42 g/mol
LogP2.35
Rot. Bonds4

About 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 146193690) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID146193690
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Name4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1ccc(OC)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1
InChIInChI=1S/C18H24N4O3/c1-12-9-17(21-18(19)20-12)22-7-4-8-25-11-15(22)14-10-13(23-2)5-6-16(14)24-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H2,19,20,21)/t15-/m0/s1
InChIKeyGYJKUIZPPLCAEG-HNNXBMFYSA-N
XLogP2.35
TPSA82.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215149
4-[(2S)-2-(2-fluoro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193634
4-[3-[2-(aminomethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193852
2-[4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenoxy]acetonitrile
CID 146215469
3-[(2R)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146193661
3-[(2S)-1-(2-amino-6-methylpyrimidin-4-yl)azepan-2-yl]-4-methoxyphenol
CID 146214854
4-[(2R)-2-(2-chloro-5-methoxyphenyl)azepan-1-yl]-6-methylpyrimidin-2-amine
CID 146193610
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 175083617
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 146193690) is 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COc1ccc(OC)c([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1.
What is the InChIKey of 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is GYJKUIZPPLCAEG-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-12-9-17(21-18(19)20-12)22-7-4-8-25-11-15(22)14-10-13(23-2)5-6-16(14)24-3/h5-6,9-10,15H,4,7-8,11H2,1-3H3,(H2,19,20,21)/t15-/m0/s1.
What are the key properties of 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 344.42 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 146193690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).