4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

C18H23ClN4O4S — CID 175083617

IUPAC4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1c(S(C)(=O)=O)ccc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1Cl
InChIInChI=1S/C18H23ClN4O4S/c1-11-9-15(22-18(20)21-11)23-7-4-8-27-10-13(23)12-5-6-14(28(3,24)25)17(26-2)16(12)19/h5-6,9,13H,4,7-8,10H2,1-3H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyYAGHYLBGSCAXCQ-ZDUSSCGKSA-N
MW426.93 g/mol
LogP2.40
Rot. Bonds4

About 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine

4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (PubChem CID 175083617) has the molecular formula C18H23ClN4O4S and a molecular weight of 426.93 g/mol. Its IUPAC name is 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.

Molecular Properties

Compound Name4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
PubChem CID175083617
Molecular FormulaC18H23ClN4O4S
Molecular Weight426.93 g/mol
Exact Mass426.11
IUPAC Name4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
SMILESCOc1c(S(C)(=O)=O)ccc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1Cl
InChIInChI=1S/C18H23ClN4O4S/c1-11-9-15(22-18(20)21-11)23-7-4-8-27-10-13(23)12-5-6-14(28(3,24)25)17(26-2)16(12)19/h5-6,9,13H,4,7-8,10H2,1-3H3,(H2,20,21,22)/t13-/m0/s1
InChIKeyYAGHYLBGSCAXCQ-ZDUSSCGKSA-N
XLogP2.40
TPSA107.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.93
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

4-[3-[2-chloro-6-(methylsulfonylmethyl)-3-pyridinyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215310
4-[3-(2-chloro-4-methoxy-5-methylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215461
4-[(3R)-3-(2,5-dimethoxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146193690
4-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-5-chloro-2-methoxyphenol
CID 146215298
4-[(3R)-3-(2-chloro-4-methoxy-5-propan-2-yloxyphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215149
4-[3-(2-chloro-4-methylsulfanylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 167006695
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-(methylsulfonylmethyl)phenol
CID 146215363
5-[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-2,4-dichlorobenzoic acid
CID 146215449
4-[3-[2-chloro-4-(1,2-dimethoxyethyl)phenyl]-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215117
4-[3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine
CID 146215444
4-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide;4-[(3S)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-3-chloro-N,N-dimethylbenzamide
CID 159143880
5-[(3R)-4-(2-amino-6-methylpyrimidin-4-yl)-1,4-oxazepan-3-yl]-4-chloro-2-methylphenol
CID 146215357

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The IUPAC name of 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine (CID 175083617) is 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine.
What is the SMILES notation for 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The canonical SMILES for 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is COc1c(S(C)(=O)=O)ccc([C@@H]2COCCCN2c2cc(C)nc(N)n2)c1Cl.
What is the InChIKey of 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
The InChIKey is YAGHYLBGSCAXCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H23ClN4O4S/c1-11-9-15(22-18(20)21-11)23-7-4-8-27-10-13(23)12-5-6-14(28(3,24)25)17(26-2)16(12)19/h5-6,9,13H,4,7-8,10H2,1-3H3,(H2,20,21,22)/t13-/m0/s1.
What are the key properties of 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine?
4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine has a molecular weight of 426.93 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(2-chloro-3-methoxy-4-methylsulfonylphenyl)-1,4-oxazepan-4-yl]-6-methylpyrimidin-2-amine is sourced from PubChem (CID 175083617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).