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

C18H23ClN4O4S — CID 146215363

IUPAC5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
SMILESCc1cc(N2CCCOC[C@H]2c2cc(O)c(CS(C)(=O)=O)cc2Cl)nc(N)n1
InChIInChI=1S/C18H23ClN4O4S/c1-11-6-17(22-18(20)21-11)23-4-3-5-27-9-15(23)13-8-16(24)12(7-14(13)19)10-28(2,25)26/h6-8,15,24H,3-5,9-10H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyQDEBYWFTQIGLNF-HNNXBMFYSA-N
MW426.93 g/mol
LogP2.24
Rot. Bonds4

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

5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol (PubChem CID 146215363) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol.

Molecular Properties

Compound Name5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
PubChem CID146215363
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
SMILESCc1cc(N2CCCOC[C@H]2c2cc(O)c(CS(C)(=O)=O)cc2Cl)nc(N)n1
InChIInChI=1S/C18H23ClN4O4S/c1-11-6-17(22-18(20)21-11)23-4-3-5-27-9-15(23)13-8-16(24)12(7-14(13)19)10-28(2,25)26/h6-8,15,24H,3-5,9-10H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyQDEBYWFTQIGLNF-HNNXBMFYSA-N
XLogP2.24
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357
5-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215507
4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
1-[4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-hydroxyphenyl]-4-hydroxybutan-1-one
CID 160572109
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-N-cyclopropyl-2-hydroxybenzamide
CID 146215189
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[(3S)-3-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215131
4-[(3R)-3-(2-chloro-4,5-diethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215465
4-[(3R)-3-(2,5-dichloro-4-ethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215146
4-[3-[2-chloro-5-methyl-4-(methylamino)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215296

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol?
The IUPAC name of 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol (CID 146215363) is 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol.
What is the SMILES notation for 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol?
The canonical SMILES for 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol is Cc1cc(N2CCCOC[C@H]2c2cc(O)c(CS(C)(=O)=O)cc2Cl)nc(N)n1.
What is the InChIKey of 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol?
The InChIKey is QDEBYWFTQIGLNF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-11-6-17(22-18(20)21-11)23-4-3-5-27-9-15(23)13-8-16(24)12(7-14(13)19)10-28(2,25)26/h6-8,15,24H,3-5,9-10H2,1-2H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol?
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol has a molecular weight of 426.93 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol is sourced from PubChem (CID 146215363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).